计算机在化学化工中的应用考试题库2.docVIP

计算机在化学化工中的应用 第二次大作业 姓名学号班级系别 Calculation started Pi System: 20 19 18 17 21 22 Pi System: 12 11 10 9 13 14 Pi System: 4 3 2 1 5 6 Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7320 Bend: 1.1632 Stretch-Bend: -0.0191 Torsion: -21.1600 Non-1,4 VDW: -1.9940 1,4 VDW: 13.0531 Dipole/Dipole: 0.1517 Total: -8.0732 Calculation completed Calculation started Pi System: 20 19 18 17 21 22 Pi System: 12 11 10 9 13 14 Pi System: 4 3 2 1 5 6 Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7323 Bend: 1.1640 Stretch-Bend: -0.0192 Torsion: -21.1600 Non-1,4 VDW: -1.9949 1,4 VDW: 13.0528 Dipole/Dipole: 0.1517 Total: -8.0734 Calculation completed Calculation started Pi System: 20 19 18 17 21 22 Pi System: 12 11 10 9 13 14 Pi System: 4 3 2 1 5 6 Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7332 Bend: 1.1650 Stretch-Bend: -0.0190 Torsion: -21.1600 Non-1,4 VDW: -1.9961 1,4 VDW: 13.0517 Dipole/Dipole: 0.1517 Total: -8.0735 Calculation completed 有能量最小原则可是三种同分异构体稳定性： ＜ ＜ C(1)-C(2) Length:1.5235 Order:1.000 C(1)-C(2)-C(3):109.5° C(1)-C(2)-C(3)- C(4):180.0°