用gaussian软件计算丙酮异构化中间体

用gaussian软件研究丙酮异构化机理1打开gaussianviewView—builder画出丙酮的分子式：打开元素周期表，选C原子，再选价态。。clean画出后计算优化：Calculate—gaussianopt+freqJobtypeopt+freqG1:M1:V1-GaussianC^l匚ulationSetupTitle：Keords: #optfreq,hf/6_31+gCd)geom=coiuiectivityCh：=Lt-ge/Mult.: 01JobType：MethudTitleLink0GerLer：alGuessNBOFBCSolvation□MultilayerOHIOMModelFilethod:GrrniTLilEtaAm|〒|Hartree_Fuck|▼|||DefaultSpin□BasieEmt：6-31G□+□Cd□rTCh：±rge: 0 Spin： SingletAdditiorL：=ilKej/words: UfidateSubmit...C：=LncelEdit...耳己七ainDefaultsHelpLink0中将6改为12计算过程中可将丙酮改为丙烯醇，最好不要重新画修改键，点击，再点击键两端原子，修改，改完后点clean。用丙酮同样的方法优化2优化后将两结构优化的结果提交到gaussian生成两个gjf文件（修改一下文件名）打开gaussian03wFile—open，将丙酮优化后生成的gjf文件打开FileEditCheck-RouteSet-Start|E：\BINGTONGst.gjfAdditionalStepsI[Q%SectionRouteSectionTitleSectionCharge,Multipl.cc1B1□H2B21A1H2B31A23D1H2BA1A3AD2C1B52MAD3H6B61A52D4T"MoleculeSpecificationRoutesection后opt后^口上二qst2%Section%chk=bingtongst.chk

%mem=12MWRouteSection菲叩t=qst2freqrhf/6-31+g(d]geom=connectivity# rrrTitleSectionbingtongstCharge,Multipl.01MoleculeSpecificationc1B1H2B21A1H2B31A23DIH2BA1A3AD2C1B52MAD3H6B61A52DA再用写字板打开丙烯醇优化后生成的gjf文件文件旧劈呼格式阿帮助(H)%chk二bingxichi.mst・chk'■t%irierrF12MW'■t%nproc：=l#optfreqrhf/6-31+g(..d.)ecrf=(,solvent=water,,checkguess=readgeorrF(..comectivity,.al1check..)gencH-ubingxichmstoc1234567DDDDDDD12345678AAAAAAAA123456789BBBBBBBBB1XQii—IQi1±i—ICHHHCHHHO从文件名开始到最后拷到数字10后面，空一格：%SectionRouteSectionTitleSectionCharge,Multipl.|0110bingxichunst01CC 1BlMoleculeSpecification7!-rarxj点击OK,