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celine蔡

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 144.1
散金: 5
红花: 2
帖子: 97
在线: 40.1小时
虫号: 1894278
注册: 2012-07-15
专业: 理论和计算化学

[求助] gaussian输出文件分析

Condensed to atoms (all electrons):
Total atomic charges:
            1
  1  C -0.099570
  2  C -0.045516
  3  C -0.085642
  4  C 0.110894
  5  C -0.010999
  6  C -0.051320
  7  N -0.272610
  8  C 0.151892
  9  C 0.040036
10  S 0.587600
11  O -0.361338
12  O -0.361591
13  O -0.373492
14  K 0.497069
15  C -0.003605
16  C 0.013663
17  C -0.064164
18  C -0.062470
19  C -0.033065
20  C -0.047249
21  C -0.065165
22  C 0.302125
23  O -0.243894
24  O -0.287020
25  C -0.181886
26  C -0.188202
27  C -0.140195
28  C -0.005381
29  C 0.174787
30  C 0.167740
31  O -0.317489
32  O -0.294467
33  C -0.099038
34  C -0.042698
35  C -0.084434
36  C 0.110987
37  C -0.010934
38  C -0.053918
39  N -0.270780
40  C 0.156425
41  C 0.040007
42  S 0.587475
43  O -0.361086
44  O -0.361638
45  O -0.373231
46  K 0.497141
47  C -0.003760
48  C 0.014008
49  C -0.068335
50  C -0.049391
51  C -0.023118
52  C -0.047981
53  C -0.067971
54  C 0.305349
55  O -0.268779
56  O -0.293895
57  C -0.188776
58  C -0.181663
59  C -0.141901
60  C 0.000616
61  H 0.090764
62  H 0.070761
63  H 0.083276
64  H 0.086210
65  H 0.083650
66  H 0.071850
67  H 0.066143
68  H 0.083719
69  H 0.068261
70  H 0.200908
71  H 0.082712
72  H 0.059657
73  H 0.067684
74  H 0.099556
75  H 0.064136
76  H 0.058194
77  H 0.067422
78  H 0.082897
79  H 0.071181
80  H 0.091306
81  H 0.083087
82  H 0.085480
83  H 0.069481
84  H 0.085571
85  H 0.083099
86  H 0.066228
87  H 0.205272
88  H 0.100108
89  H 0.059516
90  H 0.064706
91  H 0.081991
92  H 0.068561
93  H 0.059654
94  H 0.068809
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
  1  C -0.099570
  2  C 0.045248
  3  C -0.014881
  4  C 0.110894
  5  C -0.010999
  6  C 0.031955
  7  N -0.272610
  8  C 0.151892
  9  C 0.040036
10  S 0.587600
11  O -0.361338
12  O -0.361591
13  O -0.373492
14  K 0.497069
15  C 0.166256
16  C 0.013663
17  C 0.007686
18  C 0.003673
19  C -0.033065
20  C 0.036470
21  C 0.003096
22  C 0.302125
23  O -0.243894
24  O -0.086112
25  C 0.028167
26  C 0.033683
27  C -0.072774
28  C -0.005381
29  C 0.174787
30  C 0.167740
31  O -0.317489
32  O -0.294467
33  C -0.099038
34  C 0.040199
35  C -0.013253
36  C 0.110987
37  C -0.010934
38  C 0.037388
39  N -0.270780
40  C 0.156425
41  C 0.040007
42  S 0.587475
43  O -0.361086
44  O -0.361638
45  O -0.373231
46  K 0.497141
47  C 0.164807
48  C 0.014008
49  C 0.001146
50  C 0.036180
51  C -0.023118
52  C 0.035118
53  C -0.001743
54  C 0.305349
55  O -0.268779
56  O -0.088624
57  C 0.035554
58  C 0.028543
59  C -0.073092
60  C 0.000616
61  H 0.000000
62  H 0.000000
63  H 0.000000
64  H 0.000000
65  H 0.000000
66  H 0.000000
67  H 0.000000
68  H 0.000000
69  H 0.000000
70  H 0.000000
71  H 0.000000
72  H 0.000000
73  H 0.000000
74  H 0.000000
75  H 0.000000
76  H 0.000000
77  H 0.000000
78  H 0.000000
79  H 0.000000
80  H 0.000000
81  H 0.000000
82  H 0.000000
83  H 0.000000
84  H 0.000000
85  H 0.000000
86  H 0.000000
87  H 0.000000
88  H 0.000000
89  H 0.000000
90  H 0.000000
91  H 0.000000
92  H 0.000000
93  H 0.000000
94  H 0.000000
这个电荷分布怎么分析？

Dipole moment (Debye):
X=    1.5232 Y= -10.1269 Z= -1.7880  Tot= 10.3957
Quadrupole moment (Debye-Ang):
XX=  -285.7104 YY=  -325.4999 ZZ=  -338.8984
XY= 27.1793 XZ=    3.6163 YZ= -25.5278
Octapole moment (Debye-Ang**2):
  XXX= 75.2099  YYY= -1502.7773  ZZZ= 38.5224  XYY= 276.0620
  XXY= -1110.9535  XXZ= 142.6031  XZZ= 14.3786  YZZ= 21.1311
  YYZ= 170.3131  XYZ= 52.4884
Hexadecapole moment (Debye-Ang**3):
XXXX=-62164.1068 YYYY=-29601.7562 ZZZZ= -2537.7821 XXXY=  2619.6357
XXXZ= 62.0384 YYYX=  2251.2236 YYYZ= -1388.3580 ZZZX= 152.1059
ZZZY= 58.2113 XXYY= -9469.7154 XXZZ=-11976.0241 YYZZ= -5596.9452
XXYZ= -1958.3352 YYXZ= 709.5011 ZZXY= 245.3946
N-N= 8.877055846215D+03 E-N=-2.851491308975D+04  KE= 4.526762504518D+03
这个多级矩怎么分析有什么用？谢谢

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