WebMO Job Summary

273840: C6H10Br2 S,S-1,2-dibromocyclohexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H10Br2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -5383.0321979 Hartree
ZPE 0.150066 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5382.873691 Hartree
Enthalpy -5382.872747 Hartree
Free Energy -5382.916885 Hartree
Cv 30.995 cal/mol-K
Entropy 92.896 cal/mol-K
Dipole Moment 3.8597 Debye
Server class (274784)
CPU time 3425 sec

Geometry Sequence Energies

Step Energy (au)  
0 -5383.02758352  
1 -5383.03200930  
2 -5383.03217224  
3 -5383.03219639  
4 -5383.03219790  
5 -5383.03219790  
6 -5383.03219790  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.89070 0.02971055396
b 0.82067 0.02737460460
c 0.44196 0.01474219875

Partial Charges

Atom Symbol Charge
1 C -0.327662  
2 C -0.274477  
3 C -0.274477  
4 C -0.327662  
5 C -0.001301  
6 C -0.001301  
7 Br -0.042309  
8 H 0.152142  
9 H 0.152142  
10 Br -0.042309  
11 H 0.130700  
12 H 0.133613  
13 H 0.113437  
14 H 0.115858  
15 H 0.113437  
16 H 0.115858  
17 H 0.130700  
18 H 0.133613  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 81.7932 0.0745
2 A 115.5044 0.0004
3 B 159.2554 0.4915
4 B 215.0480 1.3972
5 A 298.4790 7.1167
6 B 298.5588 2.4442
7 A 321.8266 0.1320
8 B 333.9040 0.4710
9 A 443.1031 1.0496
10 B 497.0745 3.9250
11 A 676.8395 30.2733
12 B 691.2070 24.6310
13 A 811.7523 6.7245
14 A 845.6337 3.9803
15 B 878.4356 0.0809
16 A 904.3703 6.9180
17 B 939.3654 0.2391
18 B 985.9793 21.2982
19 B 1049.1369 0.4323
20 A 1056.4137 1.6201
21 A 1080.1897 0.0228
22 A 1102.4838 0.0793
23 B 1135.3725 5.6853
24 B 1180.6558 34.3318
25 A 1220.5458 17.7997
26 A 1230.4476 7.3954
27 B 1281.6312 5.1815
28 A 1299.8733 6.4610
29 B 1316.1407 2.2316
30 A 1362.8937 0.1732
31 B 1365.3263 2.3400
32 B 1370.8964 1.9392
33 A 1372.5992 7.2185
34 A 1383.7188 0.0391
35 A 1488.9081 1.7865
36 B 1490.0837 4.2322
37 B 1495.6547 14.7408
38 A 1505.4883 1.6524
39 A 3008.5774 14.1254
40 B 3015.2958 28.5786
41 B 3032.1451 13.9568
42 A 3033.2034 1.4399
43 A 3059.8723 41.9450
44 B 3063.3651 42.5160
45 A 3081.3332 0.1572
46 B 3082.2931 27.4437
47 A 3096.7008 2.0707
48 B 3112.0911 9.6753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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