甲醇高斯程序应用

本文格式为Word版，下载可任意编辑——甲醇高斯程序应用甲醇分子高斯程序应用

用HyperChem程序画分子图

转化保存格式

进行优化

进行单点计算

进行振动分析

进行核磁分析

计算结果输出：优化结果

EnteringLink1=C:\\E盘学习\\G94W_1\\G94W\\l1.exePID=4736.

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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;