WebMO Job Summary
610420: C20H16, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
20
H
16
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-771.711236459 Hartree
ZPE
0.295434 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-771.402122 Hartree
Enthalpy
-771.401178 Hartree
Free Energy
-771.456136 Hartree
C
v
58.941 cal/mol-K
Entropy
115.670 cal/mol-K
Dipole Moment
0.0862 Debye
Server
default (2765617)
CPU time
4065 sec
Geometry Sequence Energies
Step
Energy
0
-771.259577605
1
-771.637011643
2
-771.700442358
3
-771.709185669
4
-771.711024306
5
-771.711202687
6
-771.711233025
7
-771.711236251
8
-771.711236459
9
-771.711236459
10
-771.711236459
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.59388
0.01980970449
b
0.16252
0.00542108368
c
0.12760
0.00425627785
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
-152.6306
0.0000
2
B1
-92.9533
0.0811
3
A2
-70.6276
0.0000
4
B1
46.8006
0.3045
5
A2
69.7560
0.0000
6
A1
73.5833
0.0068
7
B2
169.2306
0.6601
8
B1
181.5851
0.0569
9
A1
209.2274
0.4992
10
A2
232.2754
0.0000
11
B2
254.2529
5.5067
12
B1
290.4807
0.1213
13
A1
324.5874
0.3641
14
B2
351.5816
8.3804
15
B1
393.3501
0.2857
16
A2
403.4304
0.0000
17
A2
448.8167
0.0000
18
B1
456.8286
1.2998
19
A2
515.0100
0.0000
20
B1
526.5810
26.4449
21
B2
564.8841
0.1040
22
A1
597.0377
7.4811
23
A1
626.0996
0.9118
24
B2
632.9769
2.5321
25
A1
641.9178
0.1042
26
B2
675.7021
60.0150
27
A2
677.0407
0.0000
28
B1
683.5394
36.2203
29
A2
711.4100
0.0000
30
B1
727.8770
14.6829
31
A2
767.1894
0.0000
32
B1
776.4632
84.5026
33
A2
791.5715
0.0000
34
A1
795.8627
1.7381
35
B2
798.1676
3.2244
36
B1
823.9878
3.7132
37
A2
841.1109
0.0000
38
A1
867.6489
0.3861
39
A2
872.8527
0.0000
40
B1
884.1707
1.3193
41
A2
917.0970
0.0000
42
B1
920.8153
18.0477
43
B2
921.9217
5.9261
44
B1
937.2615
4.7936
45
A2
955.4331
0.0000
46
B1
959.7614
3.1240
47
A2
971.5409
0.0000
48
B1
990.9208
0.6027
49
A2
991.2686
0.0000
50
B2
1010.5262
0.0498
51
A1
1010.6279
0.1554
52
A1
1032.7643
5.2092
53
B2
1061.7607
2.4358
54
A1
1066.6081
0.1083
55
B2
1109.1935
1.9540
56
A1
1128.6272
5.2721
57
B2
1132.0904
1.9362
58
A1
1186.3711
2.5603
59
B2
1194.1582
0.7507
60
A1
1196.5073
0.0038
61
B2
1217.3442
0.9100
62
A1
1233.1974
0.0149
63
B2
1235.7682
13.4194
64
A1
1240.2177
0.8050
65
B2
1254.2698
0.7176
66
A1
1279.2080
0.0017
67
A1
1344.6590
1.0407
68
B2
1350.8447
5.4983
69
B2
1376.0482
0.0019
70
A1
1378.7176
0.5160
71
B2
1391.8843
3.8770
72
A1
1413.9279
1.0592
73
B2
1476.5062
0.2216
74
A1
1483.3735
1.9325
75
B2
1501.1502
4.8162
76
A1
1509.6348
14.0188
77
A1
1543.4565
2.7368
78
B2
1544.0666
45.4953
79
A1
1588.5872
2.7379
80
A1
1601.7778
0.2077
81
B2
1609.0128
3.7072
82
B2
1629.3963
5.7709
83
A1
1633.2949
1.4101
84
B2
1654.0421
17.7127
85
A1
1658.3074
2.6396
86
B2
1699.0630
16.5183
87
B2
3174.7187
6.1797
88
A1
3175.9846
0.0001
89
B2
3183.3994
22.0211
90
A1
3184.9405
0.9365
91
B2
3186.2197
25.1455
92
B2
3186.8885
1.2633
93
A1
3194.8386
31.0866
94
B2
3195.3710
20.9809
95
A1
3201.5399
36.2354
96
A1
3209.1172
4.7338
97
B2
3209.4931
73.6864
98
A1
3211.1331
25.4878
99
B2
3255.9007
0.1110
100
A1
3256.2501
6.1761
101
B2
3302.7629
8.1360
102
A1
3303.9547
21.3937
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS