WebMO Job Summary
515397: C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C1), 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
14
H
12
Br(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3112.21370533 Hartree
ZPE
0.218050 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3111.982807 Hartree
Enthalpy
-3111.981863 Hartree
Free Energy
-3112.037710 Hartree
C
v
49.260 cal/mol-K
Entropy
117.541 cal/mol-K
Dipole Moment
7.9377 Debye
Server
batch (528437)
CPU time
16379.4 sec
Geometry Sequence Energies
Step
Energy
0
-3112.20308841
1
-3112.20629683
2
-3112.20898285
3
-3112.21124198
4
-3112.21294948
5
-3112.21340127
6
-3112.21350823
7
-3112.21354807
8
-3112.21358757
9
-3112.21364877
10
-3112.21368255
11
-3112.21369302
12
-3112.21370493
13
-3112.21370570
14
-3112.21370581
15
-3112.21370548
16
-3112.21370533
17
-3112.21370533
18
-3112.21370533
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.51330
0.01712184501
b
0.37065
0.01236355319
c
0.24502
0.00817298746
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.7636
1.8478
2
A
37.8712
4.4216
3
A
60.6762
6.7241
4
A
76.6341
1.4099
5
A
118.2396
18.0302
6
A
141.1276
9.1788
7
A
193.7240
2.2288
8
A
250.4446
2.9726
9
A
262.2835
2.7671
10
A
330.4484
23.3517
11
A
392.3977
2.9425
12
A
415.4836
3.1883
13
A
451.5094
13.2859
14
A
472.7052
11.6387
15
A
528.4453
38.5191
16
A
535.5951
105.6000
17
A
608.4195
25.1563
18
A
615.8851
1.2913
19
A
639.5256
9.5687
20
A
650.7444
59.3777
21
A
692.1710
0.8070
22
A
716.6870
56.5584
23
A
757.9220
4.0075
24
A
790.8059
24.5532
25
A
792.4163
36.6217
26
A
839.6366
0.7228
27
A
866.0477
5.7634
28
A
869.0781
3.4046
29
A
952.9635
12.3707
30
A
960.2726
40.1129
31
A
988.3667
0.0124
32
A
997.2559
1.9390
33
A
1005.9310
29.5312
34
A
1009.7950
7.2432
35
A
1015.4084
4.3749
36
A
1016.4794
0.5835
37
A
1040.7814
1.1069
38
A
1045.5194
1.3401
39
A
1053.1071
2.0151
40
A
1081.2228
13.0259
41
A
1111.5792
27.2604
42
A
1124.2675
26.2928
43
A
1139.6967
13.0231
44
A
1192.8298
0.2788
45
A
1202.9507
20.0062
46
A
1216.6860
26.1606
47
A
1221.6344
115.8252
48
A
1231.8924
14.8829
49
A
1290.8914
48.7906
50
A
1344.5695
14.2230
51
A
1369.0471
4.4404
52
A
1387.8559
107.7087
53
A
1410.7169
51.5550
54
A
1424.4448
156.9563
55
A
1480.1781
102.4335
56
A
1497.4085
25.3808
57
A
1514.3276
88.0614
58
A
1542.2758
4.6996
59
A
1565.5417
423.7525
60
A
1597.0990
1.7079
61
A
1636.7688
3.7157
62
A
1650.0903
654.6137
63
A
1654.9095
16.0371
64
A
3130.0906
12.7986
65
A
3196.8982
2.2547
66
A
3202.6375
1.5230
67
A
3207.1581
1.2664
68
A
3210.6205
19.3992
69
A
3218.2899
26.5156
70
A
3220.7873
1.2471
71
A
3224.5040
15.9585
72
A
3225.3626
0.9253
73
A
3236.9814
4.4273
74
A
3243.0397
7.8815
75
A
3281.9112
21.3184
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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