乙烷-高斯程序应用.docVIP

乙烷分子高斯程序应用 用HyperChem程序画乙烷分子图，保存为*.PDB格式 设置工作环境 3、格式转化： 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： Final structure in terms of initial Z-matrix: C C,1,R2 H,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 H,1,R4,2,A4,3,-D4,0 H,2,R6,1,A6,3,180.,0 H,2,R7,1,A7,3,D7,0 H,2,R7,1,A7,3,-D7,0 Variables: R2=1 R3=1.0851582 R4=1 R6=1 R7=1 A3=111 A4=111 A6=111 A7=111 D4=119 D7=-601|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.,-0.7635805116|C,-0.0000021919,0.,0.76 H,1.0118036956,-0.0000000002,-1.1557871264|H,-0.5059007695,-0 .8762601514,-1.155782425|H,-0.5059007693,0.8762601516,-1.155782425|H,- 1.0118041011,0.0000000002,1.1558109401|H,0.5059009868,-0.8762605204,1. 1558062284|H,0.5059009871,0.8762605202,1.1558062284||Version=x86-Win32 -G94RevE.1|State=1-A|HF=-79.2287541|RMSD=5.028e-010|RMSF=1.707e-004|D ipole=0.,0.,-0.0000069|PG=CS [SG(C2H2),X(H4)]||@ HE WHO LAUGHS LAST PROBABLY DIDNT GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 振动分析结果: 1 2 3 A A A Frequencies -- 320.9807 887.6569 887.6878 Red. masses -- 1.0078 1.0562 1.0562 Frc consts -- .0612 .4903 .4904 IR Inten -- .0000 2.4997 2.4996 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .7500 .7500 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .00 -.05 .00 .00 .00 .00 .05 2