用gaussian軟件計(jì)算丙酮異構(gòu)化中間體

用gaussian軟件研究丙酮異構(gòu)化機(jī)理1打開gaussianviewView—builder畫出丙酮的分子式：打開元素周期表，選C原子，再選價(jià)態(tài)。。clean畫出后計(jì)算優(yōu)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中將6改為12計(jì)算過程中可將丙酮改為丙烯醇，最好不要重新畫修改鍵，點(diǎn)擊，再點(diǎn)擊鍵兩端原子，修改，改完后點(diǎn)clean。用丙酮同樣的方法優(yōu)化2優(yōu)化后將兩結(jié)構(gòu)優(yōu)化的結(jié)果提交到gaussian生成兩個(gè)gjf文件（修改一下文件名）打開gaussian03wFile—open，將丙酮優(yōu)化后生成的gjf文件打開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再用寫字板打開丙烯醇優(yōu)化后生成的gjf文件文件舊劈呼格式阿幫助(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從文件名開始到最后拷到數(shù)字10后面，空一格：%SectionRouteSectionTitleSectionCharge,Multipl.|0110bingxichunst01CC 1BlMoleculeSpecification7!-rarxj點(diǎn)擊OK,