WebMO Job Summary

515397: C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C1), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C14H12Br(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
Cv 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  

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)

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