WebMO Job Summary

379080: C6H10Br2 (R,S)-1,2-dibromocyclohexane, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10Br2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -5378.09496586 Hartree
ZPE 0.151343 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5377.935212 Hartree
Enthalpy -5377.934268 Hartree
Free Energy -5377.979009 Hartree
Cv 30.805 cal/mol-K
Entropy 94.165 cal/mol-K
Dipole Moment 3.6608 Debye
Server batch (390264)
CPU time 2269.1 sec

Geometry Sequence Energies

Step Energy  
0 -5375.72421419  
1 -5376.69933009  
2 -5377.66273303  
3 -5378.05637206  
4 -5378.02490286  
5 -5378.06574141  
6 -5378.08579327  
7 -5378.09397896  
8 -5378.09489407  
9 -5378.09496123  
10 -5378.09496586  
11 -5378.09496586  
12 -5378.09496586  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.88743 0.02960147850
b 0.83635 0.02789763310
c 0.44584 0.01487162162

Partial Charges

Atom Symbol Charge
1 C -0.271013  
2 C -0.271017  
3 C -0.267636  
4 C -0.125764  
5 C -0.125771  
6 C -0.267646  
7 H 0.165060  
8 H 0.156058  
9 H 0.189816  
10 Br -0.135478  
11 H 0.189811  
12 Br -0.135474  
13 H 0.156040  
14 H 0.165065  
15 H 0.140365  
16 H 0.148608  
17 H 0.140369  
18 H 0.148607  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 79.9559 0.0699
2 A 118.7359 0.0144
3 A 158.4464 0.5609
4 A 215.2155 1.0759
5 A 297.4331 2.8780
6 A 302.3071 7.6091
7 A 323.8765 0.0631
8 A 334.5754 0.8135
9 A 441.9758 1.2098
10 A 496.8542 3.7874
11 A 681.8963 27.5464
12 A 696.3364 22.6559
13 A 817.7904 4.8505
14 A 851.9575 4.3737
15 A 882.6991 0.2662
16 A 910.9916 7.8842
17 A 945.0681 0.1585
18 A 991.7424 17.6961
19 A 1055.6029 0.3865
20 A 1063.3775 1.0330
21 A 1092.2928 0.0006
22 A 1108.2950 0.4551
23 A 1141.3913 3.9645
24 A 1181.6658 37.3374
25 A 1229.7783 23.0080
26 A 1239.1804 6.7601
27 A 1291.5551 4.5211
28 A 1309.1929 7.0341
29 A 1325.0203 2.0842
30 A 1377.7263 0.0890
31 A 1380.0288 0.0408
32 A 1387.2525 4.4123
33 A 1387.2691 5.0081
34 A 1399.4052 1.4405
35 A 1513.4918 0.9159
36 A 1515.8818 2.8783
37 A 1520.8610 13.3907
38 A 1532.7005 0.9489
39 A 3032.9332 16.0255
40 A 3037.9285 29.5043
41 A 3056.0723 16.6063
42 A 3056.8034 0.6859
43 A 3086.0760 42.5178
44 A 3089.7235 44.3480
45 A 3107.0568 0.1379
46 A 3107.6331 29.1204
47 A 3121.9720 1.6562
48 A 3135.7291 17.3206
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)