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1、乙烷高斯程序应用乙烷分子高斯程序应用1、用HyperChem程序画乙烷分子图，保留为*.PDB格式2、设置工作环境3、格式转变：4、分子构型进行优化（opt）5、进行振动分析、单点计算6、计算结果输出：优化结果输出：FinalstructureintermsofinitialZ-matrix:CC,1,R2H,1,R3,2,A3H,1,R4,2,A4,3,D4,0H,1,R4,2,A4,3,-D4,0H,2,R6,1,A6,3,180.,0H,2,R7,1,A7,3,D7,0H,2,R7,1,A7,3,-D7,0Variables:R2=1.R3=1.0851582R4=1.08516911R
2、6=1.08517148R7=1.08518242A3=111.A4=111.A6=111.A7=111.D4=119.D7=-60.000242381|1|GINC-UNK|FOpt|RHF|6-31G(d)|C2H6|PCUSER|11-Jan-1911|0|#HF/6-31G*OPT|乙烷|0,1|C,0.0000021919,0.,-0.16|C,-0.0000021919,0.,0.76|H,1.06,-0.0000000002,-1.64|H,-0.95,-0.14,-1.5|H,-0.93,0.16,-1.5|H,-1.01,0.0000000002,1.01|H,0.68,-0
3、.04,1.84|H,0.71,0.02,1.84|Version=x86-Win32-G94RevE.1|State=1-A|HF=-79.2287541|RMSD=5.028e-010|RMSF=1.707e-004|Dipole=0.,0.,-0.0000069|PG=CSSG(C2H2),X(H4)|HEWHOLAUGHSLASTPROBABLYDIDNTGETTHEJOKE.Jobcputime:0days0hours0minutes8.0seconds.Filelengths(MBytes):RWF=5Int=0D2E=0Chk=2Scr=1NormalterminationofG
4、aussian94振动分析结果:123AAAFrequencies-320.9807887.6569887.6878Red.masses-1.00781.05621.0562Frcconsts-.0612.4903.4904IRInten-.00002.49972.4996RamanActiv-.0000.0000.0000Depolar-.0000.7500.7500AtomANXYZXYZXYZ16.00.00.00-.05.00.00.00.00.0526.00.00.00-.05.00.00.00.00.0531.00.00.41.16.51.00.00.00-.2241.35.00-
5、.20.20-.26-.03.03.44-.1751-.35.00-.20.20-.26.03-.03-.44-.1761.00.00.41.16.51.00.00.00-.2271-.35.00-.20.20-.26.03-.03-.44-.1781.35.00-.20.20-.26-.03.03.44-.17456AAAFrequencies-1062.16291337.05081337.0597Red.masses-3.13081.45441.4544Frcconsts-2.08111.53191.5320IRInten-.0000.0000.0000RamanActiv-13.9063
6、3.10513.1046Depolar-.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-.37-.01.20-.25.08.08.44.1181.01-.37.01.20-.25-.08-.0
7、8-.44.11789AAAFrequencies-1546.78731578.77801643.8192Red.masses-1.19841.27401.0212Frcconsts-1.68931.87091.6259IRInten-.1468.0000.0000RamanActiv-.00004.166038.8356Depolar-.6187.7157.7500AtomANXYZXYZXYZ16.00.09.00.00-.11.00-.02.00.0026.00.09.00.00.11.00.02.00.0031-.17-.37.00.18.36.00-.12-.28.0041.08-.
8、37.14-.09.36-.15.34.14-.2651.08-.37-.14-.09.36.15.34.14.2661-.16-.37.00-.18-.36.00.12.28.0071.08-.37-.14.09-.36-.15-.34-.14-.2681.08-.37.14.09-.36.15-.34-.14.26101112AAAFrequencies-1643.82121649.71781649.7193Red.masses-1.02121.06281.0628Frcconsts-1.62591.70411.7041IRInten-.00005.71015.7108RamanActiv
9、-38.8364.0001.0001Depolar-.7500.7500.7500AtomANXYZXYZXYZ16.00.00-.02.00.00-.05.05.00.0026.00.00.02.00.00-.05.05.00.0031.00.00.49.00.00.52.12.22.0041-.26.24.04-.28.19.04-.36-.11.2851.26-.24.04.28-.19.04-.36-.11-.2861.00.00-.49.00.00.52.12.22.0071-.26.24-.04.28-.19.04-.36-.11-.2881.26-.24-.04-.28.19.04-.36-.11.28131415AAAFrequencies-3203.21753209.34603253.3299Red.masses-1.03401.03791.1032Frcconsts-6.25106.29866.8798IRInten-72.4201.0057.0008RamanActiv-.0175221.0308150.1856Depolar-.0191.0193.7500AtomANXYZXYZXYZ16.00.03.00.00-.04.00.00.00-.0726.00.03.00.00.04.00.00.
