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1、乙烷分子高斯程序應(yīng)用3.格式轉(zhuǎn)化:4、分子構(gòu)型進(jìn)行優(yōu)化(opt)5、進(jìn)行振動(dòng)分析、單點(diǎn)計(jì)算6、計(jì)算結(jié)果輸出：優(yōu)化結(jié)果輸出:FinalstructureintermsofinitialZ-matrix:CCJ,R2HJ.R32A3H丄R4,2,A4,3,D4,0HJJR4.2,A4,3rD4,0H2R6,l.A63180?,0H2R7,l,A7,3Q7,0H2R7丄A7、3,?D7.0Variables:R2=1.52714912R3=1.0851582R4=1.08516911R6=1.08517148R7=1.08518242A
2、3=l11.18808808A4=lll.18735176A6=111.18983868A7=lll.18910141D4=119.99975739D7=-60.00024238II1IGINC-UNKIFOptlRHFI6-31G(d)IC2H6IPCUSER111-Jan-19111011#HF/6-31G*OP1II乙烷110,1IC,0.0000021919Q..-0.7635805116IC.-0.00000219190.0.7635686082IHJ.0118036956.-0.()0()0()0()002r1」557
3、871264IH.-0.5059007695r0.8762601514,-1.155782425IH,-0.5059007693,0.8762601516,-l」55782425IH,-1.0118041011,0.0000000002J」558109401IH,0.5059(X)986&?0.8762605204,1?15580622841比0.5059009871,0.8762605202,1」55806228411Vcrsion=x86?Win32-G94RevE.llStale=1-A*IHF=-79.228754HRMS
4、D=5.028c-010IRMSF=1.707e-004IDipole=0.,0.r0.0000069IPG=CS(SG(C2H2),X(H4)]II@HEWHOLAUGHSLASTPROBABLYDIDNTGETTHEJOKE.Jobcputime:0days0hours0minutes8.0seconds.Filelengths(MBytes):RWF=5Int=0D2E=0Chk=2Scr=1NonnalterminationofGaussian94振動(dòng)分析結(jié)果：123A“A'A"Frequencies320.9807887
5、.6569887.6878Red.masses1.00781.05621.0562Frcconsts.0612.4903.4904IRIntcn.00002.49972.4996RamanActiv.0000.0000.0000Depolar.0000.7500.7500AtomANXYzXYZXYz16.00.0().00-.05.()().00.00.(X).0526.00.00.00-.05.00.00.00.00.0531.00.00.41.16.51.00.00.00-.2241.35.00-.20.20-.26-.03
6、.03.44-.1751--.35.00-.20.20-.26.03-.03-.44-.1761.00.00.41.16.51.00.00.(X)-.2271-?.35.00-.20.20-.26.03-.03-.44-.1781.35.00-.20.20-.26-.03.03.44-.17456A*A'A"Frequencies1062.16291337.05081337.0597Red.masses3.13081.45441.4544Frcconsts2.08111.53191.5320IRInten.0000.0000.00
7、00RamanActiv13.90633.10513.1046Depolar.3025.7500.7500AtomANXYZXYZXYz16.00.31.00.14.00?00.00.00.1426.00-.31.00-.14.00.00.00.00-.1431.02.37.00-.06-.51.00.00.00-.2541-.01.37-.01?.20.25.08.08.44-.1151-.01.37.01-.20.25-.08-.08-.44-.1161-.02-.37.00.06.51.00.00.00.2571.01-.3
8、7-.01.20-.25.08.08.44」181.01-.37.01.20-.25-.08-.08-.44.11789A'A'A'Frequencies1546.78731578.77801643.8192Red.masses1.19841.27
