WebMO Job Summary
515458: C14H12 cis stilbene, Optimize + Vib Freq - Gaussian
Raw Output
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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
14
H
12
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-540.691631865 Hartree
ZPE
0.215507 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-540.466703 Hartree
Enthalpy
-540.465759 Hartree
Free Energy
-540.510550 Hartree
C
v
40.704 cal/mol-K
Entropy
94.270 cal/mol-K
Dipole Moment
0.2112 Debye
Server
batch (528498)
CPU time
2174 sec
Geometry Sequence Energies
Step
Energy
0
-540.619732977
1
-540.685516062
2
-540.690262743
3
-540.691507080
4
-540.691622767
5
-540.691631375
6
-540.691631865
7
-540.691631865
8
-540.691631865
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.03436
0.06785894527
b
0.31414
0.01047858249
c
0.27212
0.00907694616
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
-157.8402
0.0000
2
B1
-30.4494
0.0185
3
A1
121.4636
0.0115
4
A2
121.5867
0.0000
5
B2
176.8333
1.0948
6
B1
211.4788
1.8373
7
A1
288.3113
0.0964
8
A2
358.7945
0.0000
9
A2
409.9109
0.0000
10
B1
412.2843
0.0730
11
B1
473.7661
11.5461
12
A1
513.6372
0.5131
13
B2
534.4640
12.7137
14
A2
573.7061
0.0000
15
B2
633.3899
1.2619
16
A1
640.7038
0.0024
17
A2
648.8786
0.0000
18
B1
695.8166
31.6081
19
B1
730.9214
39.9776
20
B2
738.5133
12.8045
21
A1
753.0135
0.0150
22
A2
778.9857
0.0000
23
A2
792.5682
0.0000
24
B1
827.0246
32.3876
25
B1
843.5108
14.0587
26
B2
865.4969
4.5929
27
A2
895.0292
0.0000
28
B1
922.5926
10.0486
29
A2
949.6800
0.0000
30
B1
957.5997
2.1351
31
A2
987.5170
0.0000
32
B1
993.2264
0.2583
33
A2
1012.6340
0.0000
34
B2
1013.1963
0.1248
35
A1
1018.8797
0.0136
36
B2
1055.4867
4.2665
37
A1
1061.7001
0.4587
38
B2
1113.0165
0.6110
39
A1
1125.2601
3.9499
40
A1
1169.4930
0.1239
41
B2
1191.1353
2.3474
42
A1
1196.4790
0.0282
43
B2
1215.3505
2.6841
44
A1
1232.2089
0.5384
45
B2
1239.3382
0.0526
46
A1
1315.2574
0.3985
47
B2
1341.4329
10.4698
48
B2
1365.1860
2.6028
49
A1
1374.2744
0.3406
50
A1
1452.8184
0.5835
51
B2
1480.2280
1.1430
52
A1
1498.2240
15.5320
53
B2
1527.0690
8.1585
54
B2
1543.6300
24.8980
55
A1
1549.5610
0.0489
56
A1
1630.8622
1.1899
57
B2
1631.6872
0.1223
58
A1
1652.1994
0.5086
59
B2
1661.1298
5.9709
60
A1
1677.6021
0.1342
61
B2
3121.4641
0.1907
62
A1
3147.8676
28.6192
63
B2
3177.8525
4.1773
64
A1
3178.0979
12.5316
65
B2
3185.5591
0.2580
66
A1
3185.9497
0.0502
67
B2
3195.6441
4.3996
68
A1
3195.8304
65.0284
69
B2
3209.0259
69.9291
70
A1
3209.4281
2.9322
71
B2
3277.8368
3.6618
72
A1
3315.9472
7.3037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.