WebMO Job Summary
124475: 1. Triphenylmethane, Opt + VibFreq MaxIterations - Gaussian
Raw Output
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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
19
H
16
Symmetry
C3
Basis
6-311+G(2d,p)
RB3LYP Energy
-733.863963716 Hartree
ZPE
0.289618 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-733.559372 Hartree
Enthalpy
-733.558428 Hartree
Free Energy
-733.617959 Hartree
C
v
60.198 cal/mol-K
Entropy
125.294 cal/mol-K
Dipole Moment
0.0818 Debye
Server
batch (126914)
CPU time
108766.2 sec
Geometry Sequence Energies
Step
Energy
0
-733.862127138
1
-733.863675241
2
-733.863947477
3
-733.863961809
4
-733.863963583
5
-733.863963716
6
-733.863963716
7
-733.863963716
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.38649
0.01289191872
b
0.38649
0.01289191872
c
0.22641
0.00755222468
Partial Charges
Atom
Symbol
Charge
1
C
-0.190481
2
C
1.091577
3
C
-0.426374
4
C
-0.152206
5
C
-0.131364
6
C
-0.271464
7
C
-0.519153
8
H
0.114471
9
H
0.083079
10
H
0.082753
11
H
0.082492
12
H
0.084904
13
C
1.091577
14
C
-0.519153
15
C
-0.271464
16
C
-0.131364
17
C
-0.152206
18
C
-0.426374
19
H
0.084904
20
H
0.082492
21
H
0.082753
22
H
0.083079
23
H
0.114471
24
C
1.091577
25
C
-0.426374
26
C
-0.152206
27
C
-0.131364
28
C
-0.271464
29
C
-0.519153
30
H
0.114471
31
H
0.083079
32
H
0.082753
33
H
0.082492
34
H
0.084904
35
H
0.074331
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
28.4792
0.0398
2
E
28.4835
0.0400
3
A
40.6077
0.0006
4
E
63.0427
0.1218
5
E
63.0478
0.1221
6
A
90.0161
0.1926
7
A
212.1435
0.3586
8
E
233.6483
0.6172
9
E
233.6486
0.6174
10
A
268.9668
0.0948
11
E
298.6840
0.5346
12
E
298.6842
0.5350
13
E
414.4016
0.2028
14
E
414.4017
0.2030
15
A
417.5207
0.0171
16
A
478.8978
3.4148
17
E
505.0791
4.7244
18
E
505.0806
4.7246
19
E
621.7374
15.6222
20
E
621.7389
15.6275
21
A
636.1581
0.8367
22
E
639.3415
2.8912
23
E
639.3418
2.8908
24
A
677.1057
4.5157
25
E
714.1722
47.7655
26
E
714.1723
47.7731
27
A
715.3290
33.2628
28
A
745.3730
22.5250
29
E
770.2149
19.7728
30
E
770.2165
19.7722
31
A
831.1148
2.1997
32
E
855.4495
0.0663
33
E
855.4498
0.0665
34
A
858.4277
0.0032
35
E
875.0134
1.0008
36
E
875.0189
1.0028
37
E
936.4754
1.6427
38
E
936.4784
1.6454
39
A
936.6005
1.0177
40
E
982.0154
0.0504
41
E
982.0154
0.0501
42
A
983.4201
0.0031
43
E
999.1705
0.0290
44
E
999.1706
0.0288
45
A
999.9606
0.0376
46
A
1020.7728
0.0831
47
E
1022.0608
0.4951
48
E
1022.0610
0.4953
49
A
1051.2431
0.1186
50
E
1052.5175
9.6647
51
E
1052.5183
9.6606
52
E
1102.0046
0.4623
53
E
1102.0050
0.4631
54
A
1107.1089
12.5527
55
A
1180.8932
0.0570
56
A
1182.3333
0.0140
57
E
1182.9360
0.0324
58
E
1182.9361
0.0324
59
E
1203.0429
0.0236
60
E
1203.0441
0.0235
61
E
1207.8522
1.4757
62
E
1207.8530
1.4745
63
A
1208.1581
0.4471
64
E
1273.9468
2.0561
65
E
1273.9491
2.0645
66
A
1314.8368
0.1273
67
E
1343.9897
1.9442
68
E
1343.9902
1.9457
69
A
1362.1255
1.8632
70
E
1374.1427
0.0733
71
E
1374.1457
0.0739
72
A
1481.9600
9.3808
73
E
1488.2977
3.5948
74
E
1488.2982
3.5890
75
E
1530.3187
21.1368
76
E
1530.3192
21.1309
77
A
1531.3838
0.8318
78
A
1618.9449
3.0366
79
E
1622.7377
0.5373
80
E
1622.7379
0.5360
81
E
1638.2187
14.1963
82
E
1638.2189
14.1853
83
A
1644.2399
0.0014
84
A
3019.6530
7.9386
85
E
3151.9135
5.5074
86
E
3151.9135
5.5054
87
A
3152.1931
5.2263
88
E
3160.8467
0.0845
89
E
3160.8467
0.0849
90
A
3161.0603
0.0008
91
E
3170.6887
7.9828
92
E
3170.6887
7.9840
93
A
3170.8436
33.8449
94
E
3180.4285
23.0267
95
E
3180.4285
23.0372
96
A
3180.8334
11.8144
97
E
3187.0516
16.9520
98
E
3187.0517
16.9472
99
A
3187.4783
5.8616
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DESK: A WASTEBASKET WITH DRAWERS.