WebMO Job Summary

379104: C6H10Br2 (R,R)-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 C2
Basis 6-31G(d)
RB3LYP Energy -5378.09511358 Hartree
ZPE 0.151506 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5377.935248 Hartree
Enthalpy -5377.934304 Hartree
Free Energy -5377.978212 Hartree
Cv 30.720 cal/mol-K
Entropy 92.414 cal/mol-K
Dipole Moment 3.6614 Debye
Server batch (390288)
CPU time 897.3 sec

Geometry Sequence Energies

Step Energy  
0 -5378.09127008  
1 -5378.09485799  
2 -5378.09507932  
3 -5378.09504522  
4 -5378.09511725  
5 -5378.09511358  
6 -5378.09511358  
7 -5378.09511358  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.88751 0.02960414701
b 0.83622 0.02789329677
c 0.44580 0.01487028736

Partial Charges

Atom Symbol Charge
1 C -0.270874  
2 C -0.270874  
3 C -0.267976  
4 C -0.125704  
5 C -0.125704  
6 C -0.267976  
7 H 0.165133  
8 H 0.156142  
9 H 0.189804  
10 Br -0.135508  
11 H 0.189804  
12 Br -0.135508  
13 H 0.156142  
14 H 0.165133  
15 H 0.140384  
16 H 0.148600  
17 H 0.140384  
18 H 0.148600  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 88.6629 0.0858
2 A 120.1860 0.0092
3 B 162.1737 0.5624
4 B 218.7002 1.0854
5 B 302.7492 2.9702
6 A 303.6050 7.4125
7 A 323.3000 0.1079
8 B 337.9959 0.6944
9 A 443.7880 1.1775
10 B 496.8395 3.5422
11 A 684.9217 27.2646
12 B 699.3481 22.6965
13 A 819.5302 5.0691
14 A 852.4607 4.3127
15 B 885.7220 0.2453
16 A 911.8716 7.9693
17 B 949.1256 0.1616
18 B 993.1321 17.7044
19 B 1056.5715 0.3982
20 A 1067.0939 0.9295
21 A 1097.7916 0.0003
22 A 1110.4754 0.3602
23 B 1144.5100 4.4272
24 B 1186.4709 36.6546
25 A 1230.2040 22.0911
26 A 1240.5217 7.2007
27 B 1291.6188 5.4728
28 A 1310.0348 7.6069
29 B 1324.1823 1.7735
30 B 1377.2081 0.1881
31 A 1379.7293 0.2008
32 B 1387.9341 4.2564
33 A 1389.8686 4.6920
34 A 1401.3224 1.9769
35 A 1513.9158 0.8741
36 B 1516.1383 2.6584
37 B 1520.3650 13.5504
38 A 1532.4239 0.9335
39 A 3033.4655 16.5444
40 B 3038.1486 29.5101
41 B 3055.7727 16.1301
42 A 3056.4661 0.7694
43 A 3085.2899 41.8779
44 B 3089.2514 44.6748
45 A 3106.5614 0.0814
46 B 3107.0760 29.7265
47 A 3122.4916 1.6626
48 B 3136.4101 16.7237
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE.