乙烷高斯程序应用.docxVIP

乙烷分子高斯程序应用 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 CJ,R2 HJ.R32A3 H 丄 R4,2,A4,3,D4,0 HJJR4.2,A4,3rD4,0 H2R6,l.A63180?,0 H2R7,l,A7,3Q7,0 H2R7 丄 A7、3,?D7.0 Variables: R2= 1R3= 1.0851582 R4= 1R6= 1R7= 1A3=l 11A4=lll A6=111A7=lll D4= 119D7=-60II1 IGINC-UNKIFOptlRHFI6-31 G(d)IC2H6IPCUSER111 -Jan HF/6-31G* OP1II 乙烷 110,1IC,0.0000021919Q..-0.7635805116IC.-0.00000219190.0.76HJ.0118036956.-0.()0()0()0()002r 1」557871264IH.