2010/10/05

[GAMESS] acetaldehyde (アセトアルデヒド)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of acetaldehyde (アセトアルデヒド) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.4518140129 0.2722030332 -0.0084472430
C 6.0 -4.0773983736 0.8551551135 0.0009476570
H 1.0 -6.2494912949 1.0230005019 0.0049849922
H 1.0 -5.5842843992 -0.3747149839 0.8655286470
H 1.0 -5.5852369911 -0.3451354469 -0.9034031241
O 8.0 -3.9742105968 2.1033705266 0.0066712380
H 1.0 -3.2242994107 0.1874237151 -0.0014918314
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.82 eV):

acetaldehyde_homo-1.png

HOMO (-6.86 eV):

acetaldehyde_homo.png

LUMO (-0.52 eV):

acetaldehyde_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2010/10/04

第56回 後期ゼミ開始

「すぐ終わるじゃろー」とタカをくくっていたことを反省。

☆Done
TDDFT計算2ジョブ解析、論文・予稿作成、その他雑務。


☆レガシーメディア
環境協会、表彰制度「エコマークアワード」創設（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/04/04101_4638.html

日本化成、車排ガス脱硝用尿素水の生産体制強化（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/04/01601_2121.html

レアアース調達先分散－各企業、独自ルート開拓（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101004dbae.html

タムラ、ハンダ粉末を微粒子化したペーストを開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101004cbad.html

関電、中国からＣＯ２クレジットを購入（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101004caap.html


☆Weblog
第993回　再確認（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61826780.html


☆論文・総説
Europium(III)-doped liquid-crystalline physical gels
http://pubs.rsc.org/en/Content/ArticleLanding/2010/JM/C0JM01956A

Enantioselective α-Benzylation of Aldehydes via Photoredox Organocatalysis
http://pubs.acs.org/doi/abs/10.1021/ja106593m

Carbon－Carbon Bond Activation by 1,1-Carboboration of Internal Alkynes
http://pubs.acs.org/doi/abs/10.1021/ja106365j
投稿者 時刻: 0 件のコメント:

[GAMESS] 2-cyclopropen-1-one (2-シクロプロペン-1-オン)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 2-cyclopropen-1-one (2-シクロプロペン-1-オン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.0640637970 1.2027788622 1.1648436853
C 6.0 -4.6634943056 1.4026597047 0.8096142963
C 6.0 -5.8157416591 1.7787443499 0.0001418425
O 8.0 -3.8034682971 0.5890034501 0.5767937778
H 1.0 -6.6183018091 0.2876814658 1.2650783163
H 1.0 -6.1418241768 1.3792658237 -0.9435687946
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.05 eV):

2-cyclopropen-1-one_homo-1.png

HOMO (-6.34 eV):

2-cyclopropene-1-one_homo.png

LUMO (-0.90 eV):

2-cyclopropen-1-one_lumo.png

LUMO+1 (+1.28 eV):

2-cyclopropen-1-one_lumo+1.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2010/10/03

[GAMESS] 2-cyclopropen-1-ol (2-シクロプロペン-1-オール)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 2-cyclopropen-1-ol (2-シクロプロペン-1-オール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -3.9318376068 0.8168736789 -3.1455166535
C 6.0 -4.8867417117 1.6895790597 -3.4670729969
C 6.0 -3.7604576013 2.1874515342 -2.7374510285
O 8.0 -4.2202090590 -0.2566062020 -2.3513979720
H 1.0 -3.8642373301 -1.0337726678 -2.8178044816
H 1.0 -3.0350275399 2.7698561556 -3.2824597569
H 1.0 -3.9058744077 2.4079370835 -1.6909063338
H 1.0 -5.9195953253 1.5327565937 -3.1955351848
$END
to here -----

Results of geometrical optimization...
HOMO (-7.86 eV):

2-cyclopropen-1-ol_homo-1.png

HOMO (-5.93 eV):

2-cyclopropen-1-ol_homo.png

LUMO (+1.47 eV):

2-cyclopropen-1-ol_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2010/10/02

[GAMESS] acetone (アセトン)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of acetone (アセトン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.5978473980 0.3390842108 -0.0918529774
C 6.0 -4.2505310071 0.9365526731 0.1342651528
H 1.0 -6.4146485702 1.0363843286 0.1284744670
H 1.0 -5.7350373531 -0.5340957226 0.5555900925
H 1.0 -5.7026185736 0.0074083839 -1.1308373823
O 8.0 -4.1236284457 2.1789592174 0.0244085183
C 6.0 -3.0237167158 0.0914167474 0.0865347211
H 1.0 -3.1450870503 -0.7846510355 0.7330426298
H 1.0 -2.1274633814 0.6233224191 0.4281107462
H 1.0 -2.8409393672 -0.2655502925 -0.9331725057
$END
to here -----

Results of geometrical optimization...
HOMO (-9.33 eV):

acetone_homo-1.png

HOMO (-6.56 eV):

acetone_homo.png

LUMO (-0.22 eV):

acetone_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2010/10/01

第55回 おでんのおいしい季節になりました

おでんがうまい。酒は飲んでない。

☆Done
TDDFT計算5ジョブ投入・3ジョブ解析、論文・予稿作成、その他雑務。


☆レガシーメディア
出光興産－三井化学、千葉でエチレン統合運営開始（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/01/01201_2121.html

環境省、ＧＨＧ排出量「見える化」の普及促進（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/01/04101_4138.html

東芝、「淡水化」で海外進（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320101001aaae.html

東大、博士人材育成軌道に（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101001ecab.html

銅地金の国際価格、騰勢強める（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1220101001ddac.html


☆Weblog
日本、イラン・アザデガン油田から撤退へ（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/post-e09e.html

第911回　アイルランド金融危機（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61800403.html


☆論文・総説
Conversion of Methane to Methanol: Nickel, Palladium, and Platinum (d9) Cations as Catalysts for the Oxidation of Methane by Ozone at Room Temperature
http://onlinelibrary.wiley.com/doi/10.1002/chem.201000627/abstract

CF Activation of Fluorobenzene by Silylium Carboranes: Evidence for Incipient Phenyl Cation Reactivity
http://onlinelibrary.wiley.com/doi/10.1002/anie.201003762/abstract

1,2-Azaborine Cations
http://onlinelibrary.wiley.com/doi/10.1002/anie.201004084/abstract

Iridium-catalyzed formylation of amines with paraformaldehyde
http://dx.doi.org/10.1016/j.tetlet.2010.08.106
投稿者 時刻: 0 件のコメント:

[GAMESS] cyclobutanone (シクロブタノン)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of cyclobutanone (シクロブタノン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4199810625 1.9515360282 -1.4877373551
C 6.0 -2.6772768926 1.7596365890 -0.6118934645
C 6.0 -2.1898280018 3.0387215971 -2.2493618888
H 1.0 -1.1509940373 1.0917453849 -2.1055645515
H 1.0 -0.5409984514 2.3278121154 -0.9580251904
C 6.0 -3.4448105171 2.8535661908 -1.3858797116
H 1.0 -2.5219088528 1.9888525915 0.4473643756
H 1.0 -3.1252410219 0.7626769020 -0.6882447834
H 1.0 -3.7060788187 3.7377326691 -0.7988686531
H 1.0 -4.3133298923 2.5004617152 -1.9465322490
O 8.0 -1.9124540712 3.7664103617 -3.1793171992
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.09 eV):

cyclobutanone_homo-1.png

HOMO (-6.50 eV):

cyclobutanone_homo.png

LUMO (-0.49 eV):

cyclobutanone_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:
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