| 查看: 245 | 回复: 0 | |||
| 当前主题已经存档。 | |||
[交流]
【求助】用gaussian分析分子内受阻转动的输出
|
|||
 大家好！我现在想用gaussian 对分子内转动做分析，使用了关键字freq=hindrot 但是对其输出不是很理解，有没有做过这方面的。谢谢！这是输出的一部分： Hindered Internal Rotation Analysis Internal coordinate list checked Check for planar centers Check reduced barrier height. Cut-off : V/RT = 33.7561 Check for ring deformation Number of internal rotation degrees of freedom = 3 Check correspondance between vibrational and internal rotation modes frequencies in cm**-1 1 2 3 Frequencies --- 55.3745 142.9784 241.3514 44.7008 0.7992 -0.0990 -0.3410 93.5361 0.4300 -0.9264 0.8480 116.9105 -0.5194 0.9381 -0.5992 138.6770 0.2542 -0.3016 -0.3770 178.5088 -0.3040 0.4544 0.1184 270.0114 -0.0088 0.2356 -0.8202 ---------------------------------------------------------------------------- Identification of rotating group for bond 1 - 5 Iteration 1 RMS(Cart)= 0.10289454 RMS(Int)= 0.03266775 Iteration 2 RMS(Cart)= 0.03384977 RMS(Int)= 0.00086275 Iteration 3 RMS(Cart)= 0.00088711 RMS(Int)= 0.00000040 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Composition of rotating group : 2 3 4 Geometrical symmetry number = 1 Identification of rotating group for bond 5 - 7 Iteration 1 RMS(Cart)= 0.07021742 RMS(Int)= 0.01967869 Iteration 2 RMS(Cart)= 0.02448239 RMS(Int)= 0.00074294 Iteration 3 RMS(Cart)= 0.00070302 RMS(Int)= 0.00000040 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Composition of rotating group : 1 2 3 4 6 8 Geometrical symmetry number = 1 Identification of rotating group for bond 7 - 9 Iteration 1 RMS(Cart)= 0.06018718 RMS(Int)= 0.01295981 Iteration 2 RMS(Cart)= 0.02282442 RMS(Int)= 0.00080227 Iteration 3 RMS(Cart)= 0.00074522 RMS(Int)= 0.00000047 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Composition of rotating group : 10 Geometrical symmetry number = 1 Check constant moment of inertia assumption for bond 1 - 5 Free rotor partition function : Estimated error = 18.622 % External rot. free rotor partition function. Estimated error = -34.359 % Check steric hindrance using Lennard-Jones Potential Check potential periodicity Well about Phi = 120.00 degrees is not accessible : (V-V0)/RT = ******** Well about Phi = 240.00 degrees is not accessible : (V-V0)/RT = ******** Number of accessible wells : 1 Check constant moment of inertia assumption for bond 5 - 7 Free rotor partition function : Estimated error = 83.334 % External rot. free rotor partition function. Estimated error = 67.865 % Check steric hindrance using Lennard-Jones Potential Check potential periodicity Number of accessible wells : 3 Check constant moment of inertia assumption for bond 7 - 9 Free rotor partition function : Estimated error = 60.639 % External rot. free rotor partition function. Estimated error = 70.650 % Check steric hindrance using Lennard-Jones Potential Check potential periodicity No minimum about Phi = 120.00 degrees Number of accessible wells : 3 我的问题是他得到的内转有三个频率，而在与那个谐振对应的时候有6个，不是一个谐振模减少一个，内转才增加一个吗？ 谢谢大侠！ |
回复此楼» 猜你喜欢
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有12人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有12人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有9人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有12人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有7人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有9人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有22人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有9人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有6人回复
-
2026年国自然面上资助率
已经有19人回复
» 本主题相关商家推荐: (我也要在这里推广)
15