WebMO Job Summary

515392: C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent), 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 C2
Basis 6-31G(d)
RB3LYP Energy -3112.21797278 Hartree
ZPE 0.217065 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3111.988426 Hartree
Enthalpy -3111.987482 Hartree
Free Energy -3112.041890 Hartree
Cv 48.023 cal/mol-K
Entropy 114.512 cal/mol-K
Dipole Moment 3.0851 Debye
Server batch (528432)
CPU time 5199.1 sec

Geometry Sequence Energies

Step Energy  
0 -3112.21789486  
1 -3112.21796528  
2 -3112.21797180  
3 -3112.21797261  
4 -3112.21797278  
5 -3112.21797278  
6 -3112.21797278  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.79908 0.02665443972
b 0.25090 0.00836912315
c 0.22293 0.00743614437

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B -124.3689 741.9316
2 A 37.4662 0.0020
3 A 43.4561 0.9660
4 B 46.9590 1.8271
5 B 93.6409 7.0093
6 B 99.3909 6.8860
7 A 183.1003 47.7506
8 A 198.0827 1.0296
9 A 277.2489 7.4966
10 B 307.4167 382.5594
11 A 347.8791 156.5619
12 A 404.8626 2.4657
13 B 405.0937 7.3288
14 B 480.7847 112.1832
15 B 491.9122 109.2438
16 A 518.4831 79.6099
17 B 562.2446 24.2290
18 A 623.8862 0.1527
19 B 628.2007 3.0777
20 A 639.0122 3.5000
21 B 683.8770 19.8842
22 A 686.1129 78.9010
23 A 778.6208 62.4475
24 B 779.1348 15.3434
25 B 837.3630 114.7424
26 B 846.2939 6.6918
27 A 847.5988 1.8240
28 A 865.6339 4.6252
29 A 948.4444 3.3917
30 B 952.1235 168.9454
31 B 954.2765 65.8793
32 A 988.8403 1.6888
33 B 994.4682 36.0292
34 A 1011.5835 7.5883
35 B 1012.6472 12.2067
36 A 1022.4626 1.8876
37 B 1026.1451 0.0997
38 A 1031.0193 11.2286
39 A 1051.0219 0.0313
40 B 1053.2781 0.2544
41 A 1117.0925 0.4191
42 B 1123.9800 16.2019
43 A 1182.1956 5.4578
44 B 1198.8993 8.4512
45 A 1199.5718 0.0436
46 B 1214.6777 170.6683
47 A 1222.4171 11.5714
48 B 1269.9228 289.1634
49 A 1289.6895 61.4341
50 B 1311.3762 460.7750
51 A 1372.9159 33.8345
52 B 1381.7217 39.7744
53 A 1382.9537 0.2988
54 B 1399.0085 78.4072
55 A 1487.5739 23.1629
56 B 1501.8319 63.3325
57 A 1529.0035 6.6032
58 B 1541.4268 25.5683
59 A 1567.8273 131.9767
60 A 1624.4859 1.9297
61 B 1625.5843 8.6813
62 B 1648.1852 382.3295
63 A 1649.6480 82.5086
64 A 3208.6369 0.0249
65 B 3208.7329 0.7685
66 B 3213.1380 1.6382
67 A 3213.2819 0.0378
68 A 3218.8549 0.0704
69 B 3220.0460 16.8240
70 A 3226.6319 0.3418
71 B 3228.3679 43.0512
72 A 3230.6710 3.9385
73 B 3233.4913 28.0916
74 A 3235.4552 1.8264
75 B 3241.2363 2.1661
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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