甲醇高斯程序應(yīng)用

本文格式為Word版，下載可任意編輯——甲醇高斯程序應(yīng)用甲醇分子高斯程序應(yīng)用

用HyperChem程序畫分子圖

轉(zhuǎn)化保存格式

進(jìn)行優(yōu)化

進(jìn)行單點(diǎn)計(jì)算

進(jìn)行振動分析

進(jìn)行核磁分析

計(jì)算結(jié)果輸出：優(yōu)化結(jié)果

EnteringLink1=C:\\E盤學(xué)習(xí)\\G94W_1\\G94W\\l1.exePID=4736.

Copyright(c)1988,1990,1992,1993,1995Gaussian,Inc.AllRightsReserved.

ThisispartoftheGaussian94(TM)systemofprograms.ItisbasedonthetheGaussian92(TM)system(copyright1992Gaussian,Inc.),theGaussian90(TM)system(copyright1990Gaussian,Inc.),theGaussian88(TM)system(copyright1988Gaussian,Inc.),theGaussian86(TM)system(copyright1986CarnegieMellonUniversity),andtheGaussian82(TM)system(copyright1983CarnegieMellonUniversity).GaussianisafederallyregisteredtrademarkofGaussian,Inc.

Thissoftwareisprovidedunderwrittenlicenseandmaybeused,copied,transmitted,orstoredonlyinaccordwiththatwrittenlicense.

ThefollowinglegendisapplicableonlytoUSGovernmentcontractsunderDFARS:RESTRICTEDRIGHTSLEGEND

Use,duplicationordisclosurebytheUSGovernmentissubjecttorestrictionsassetforthinsubparagraph(c)(1)(ii)oftheRightsinTechnicalDataandComputerSoftwareclauseatDFARS252.227-7013.

Gaussian,Inc.

CarnegieOfficePark,Building6,Pittsburgh,PA15106USA

ThefollowinglegendisapplicableonlytoUSGovernmentcontractsunderFAR:RESTRICTEDRIGHTSLEGEND

Use,reproductionanddisclosurebytheUSGovernmentissubjecttorestrictionsassetforthinsubparagraph(c)ofthe

CommercialComputerSoftware-RestrictedRightsclauseatFAR52.227-19.

Gaussian,Inc.

CarnegieOfficePark,Building6,Pittsburgh,PA15106USA

Warning--ThisprogrammaynotbeusedinanymannerthatcompeteswiththebusinessofGaussian,Inc.orwillprovideassistancetoanycompetitorofGaussian,Inc.ThelicenseeofthisprogramisprohibitedfromgivinganycompetitorofGaussian,Inc.accesstothisprogram.Byusingthisprogram,theuseracknowledgesthatGaussian,Inc.isengagedinthebusinessofcreatingandlicensingsoftwareinthefieldofcomputationalchemistryandrepresentsandwarrantstothe

licenseethatitisnotacompetitorofGaussian,Inc.andthatitwillnotusethisprograminanymannerprohibitedabove.

Citethisworkas:

Gaussian94,RevisionE.1,

M.J.Frisch,G.W.Trucks,H.B.Schlegel,P.M.W.Gill,B.G.Johnson,M.A.Robb,J.R.Cheeseman,T.Keith,G.A.Petersson,J.A.Montgomery,K.Raghavachari,

M.A.Al-Laham,V.G.Zakrzewski,J.V.Ortiz,J.B.Foresman,J.Cioslowski,B.B.Stefanov,A.Nanayakkara,M.Challacombe,C.Y.Peng,P.Y.Ayala,W.Chen,M.W.Wong,J.L.Andres,E.S.Replogle,R.Gomperts,R.L.Martin,D.J.Fox,J.S.Binkley,D.J.Defrees,J.Baker,J.P.Stewart,M.Head-Gordon,C.Gonzalez,andJ.A.Pople,Gaussian,Inc.,PittsburghPA,1995.

*********************************************Gaussian94:x86-Win32-G94RevE.123-Nov-199605-Jan-1911

*********************************************#HF/6-31G*opt1/18=20,38=1/1,3;

2/9=110,12=2,17=6,18=5/2;