WebMO Job Summary
124550: N,N'-dimesitylethanediimine, Opt + VibFreq MaxIterations - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connectivity
Stoichiometry
C
20
H
24
N
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-886.338479206 Hartree
ZPE
0.387337 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-885.927496 Hartree
Enthalpy
-885.926552 Hartree
Free Energy
-886.006863 Hartree
C
v
87.129 cal/mol-K
Entropy
169.029 cal/mol-K
Dipole Moment
0.0678 Debye
Server
batch (126989)
CPU time
283989.7 sec
Geometry Sequence Energies
Step
Energy
0
-886.336402463
1
-886.338448427
2
-886.338455943
3
-886.338462265
4
-886.338463464
5
-886.338465158
6
-886.338466719
7
-886.338470476
8
-886.338474776
9
-886.338477484
10
-886.338478260
11
-886.338478673
12
-886.338479047
13
-886.338479158
14
-886.338479193
15
-886.338479203
16
-886.338479206
17
-886.338479206
18
-886.338479206
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.81663
0.02723984471
b
0.09278
0.00309480768
c
0.09022
0.00300941527
Partial Charges
Atom
Symbol
Charge
1
C
-0.529361
2
C
0.508249
3
C
-0.096572
4
C
0.381377
5
C
-0.630762
6
C
0.682617
7
C
-0.532225
8
H
0.074756
9
C
-0.422509
10
H
0.118591
11
H
0.124085
12
H
0.139518
13
H
0.073421
14
C
-0.532086
15
H
0.142005
16
H
0.137187
17
H
0.123479
18
N
-0.141594
19
C
-0.115389
20
C
-0.114388
21
N
-0.141781
22
C
-0.086466
23
C
0.546449
24
C
-0.442079
25
C
0.611048
26
C
-0.708574
27
C
0.384956
28
C
-0.531736
29
H
0.137285
30
H
0.123455
31
H
0.142138
32
H
0.073183
33
C
-0.416870
34
H
0.128235
35
H
0.139310
36
H
0.116045
37
H
0.074773
38
C
-0.529568
39
H
0.145365
40
H
0.132749
41
H
0.112882
42
H
0.103914
43
H
0.103874
44
H
0.145384
45
H
0.132828
46
H
0.112801
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
19.5653
0.0022
2
A
24.0462
0.0598
3
A
27.0419
1.5290
4
A
35.0057
0.1180
5
A
37.1237
0.1534
6
A
59.0337
6.9452
7
A
60.2618
0.0998
8
A
105.9036
17.3962
9
A
136.6581
0.4558
10
A
144.9191
0.4887
11
A
148.4956
0.2602
12
A
152.8300
3.3753
13
A
156.7273
0.8293
14
A
176.9330
5.5477
15
A
189.2378
2.7882
16
A
191.9220
0.0355
17
A
215.7815
12.8684
18
A
227.9429
0.1305
19
A
228.7564
0.8620
20
A
246.8640
3.8223
21
A
275.2345
0.1177
22
A
277.0660
0.2959
23
A
302.0367
0.5234
24
A
318.8327
19.1374
25
A
323.7082
1.1062
26
A
386.9590
9.7940
27
A
401.0649
5.3578
28
A
429.4403
0.0022
29
A
430.7506
1.0424
30
A
509.8965
0.9247
31
A
513.8290
0.4351
32
A
520.2622
14.0836
33
A
521.6191
2.7131
34
A
538.4739
8.2192
35
A
544.0574
0.0446
36
A
572.5872
0.6464
37
A
573.8553
0.2045
38
A
584.4431
0.2599
39
A
599.6179
2.9929
40
A
604.9772
3.7278
41
A
625.4393
3.2779
42
A
750.4178
6.5538
43
A
760.1958
2.1992
44
A
794.1864
11.9808
45
A
834.0613
0.0089
46
A
872.7211
12.8171
47
A
873.6508
30.2257
48
A
898.3436
0.2344
49
A
898.7450
0.2464
50
A
941.5981
7.6445
51
A
950.8806
5.1980
52
A
973.0329
0.9518
53
A
973.4644
0.4455
54
A
982.5768
3.4000
55
A
1019.4384
1.1020
56
A
1028.6073
0.4719
57
A
1029.9212
8.6734
58
A
1033.2064
0.9935
59
A
1034.2366
1.6953
60
A
1052.2585
0.1171
61
A
1053.3750
1.0687
62
A
1059.8587
1.4490
63
A
1060.0103
0.0479
64
A
1063.0842
8.2492
65
A
1063.3060
7.1167
66
A
1064.6733
1.9726
67
A
1064.8302
5.9251
68
A
1164.9197
22.5842
69
A
1170.9677
0.1625
70
A
1174.7650
0.1208
71
A
1226.4854
44.9228
72
A
1231.6194
0.0461
73
A
1280.0412
0.8372
74
A
1280.9284
0.0041
75
A
1297.2136
0.5726
76
A
1300.1114
0.3124
77
A
1316.7119
2.4789
78
A
1319.1839
3.0884
79
A
1323.5613
5.7998
80
A
1377.2155
0.0061
81
A
1414.3988
1.1165
82
A
1414.4708
0.4068
83
A
1415.7403
1.7665
84
A
1415.8396
0.9780
85
A
1418.1697
0.1232
86
A
1418.4441
0.3779
87
A
1443.3510
0.8652
88
A
1444.2155
0.1413
89
A
1457.5343
0.5687
90
A
1460.4522
0.0645
91
A
1477.2171
13.8377
92
A
1477.3107
3.8944
93
A
1487.4797
5.8828
94
A
1488.1368
5.1630
95
A
1490.3188
18.4583
96
A
1491.1977
5.1632
97
A
1495.7184
2.3651
98
A
1496.6165
2.3997
99
A
1505.1746
28.0872
100
A
1505.3747
20.7873
101
A
1515.5616
61.2259
102
A
1515.9955
0.5622
103
A
1601.5894
6.1520
104
A
1601.8841
2.3042
105
A
1635.6192
0.0398
106
A
1640.2174
17.3452
107
A
1679.2812
0.1372
108
A
1683.5788
107.8522
109
A
3018.7618
47.7247
110
A
3020.0754
44.6726
111
A
3025.3464
17.1549
112
A
3025.4869
34.3688
113
A
3029.8271
14.7474
114
A
3029.9596
18.8114
115
A
3054.2638
1.7282
116
A
3055.9071
37.9102
117
A
3067.5403
17.4562
118
A
3068.9271
19.3684
119
A
3073.1712
17.6404
120
A
3073.2766
8.0710
121
A
3079.6690
15.8801
122
A
3079.7364
16.8618
123
A
3096.4303
14.8721
124
A
3096.8107
15.7453
125
A
3102.0314
24.0002
126
A
3102.2901
7.4504
127
A
3103.5569
35.5053
128
A
3103.6891
9.4179
129
A
3146.4442
25.8647
130
A
3146.5032
24.1453
131
A
3148.3969
37.5819
132
A
3148.6542
9.7608
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp