WebMO Job Summary

273839: C6H10Br2 R,R-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 -5383.03220413 Hartree
ZPE 0.150086 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5382.873683 Hartree
Enthalpy -5382.872738 Hartree
Free Energy -5382.916865 Hartree
Cv 30.983 cal/mol-K
Entropy 92.873 cal/mol-K
Dipole Moment 3.8598 Debye
Server class (274783)
CPU time 3411.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -5383.02758366  
1 -5383.03201329  
2 -5383.03217564  
3 -5383.03220540  
4 -5383.03220413  
5 -5383.03220413  
6 -5383.03220413  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.89069 0.02971022040
b 0.82065 0.02737393747
c 0.44195 0.01474186519

Partial Charges

Atom Symbol Charge
1 C -0.001365  
2 C -0.327561  
3 C -0.274499  
4 C -0.274499  
5 C -0.327561  
6 C -0.001365  
7 Br -0.042318  
8 H 0.152144  
9 H 0.130687  
10 H 0.133614  
11 H 0.113438  
12 H 0.115860  
13 H 0.113438  
14 H 0.115860  
15 H 0.130687  
16 H 0.133614  
17 H 0.152144  
18 Br -0.042318  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 82.0986 0.0747
2 A 115.5933 0.0004
3 B 159.0272 0.4917
4 B 215.5051 1.4298
5 A 298.4597 7.1344
6 B 299.1843 2.4182
7 A 322.0633 0.1421
8 B 334.2561 0.4726
9 A 444.4489 1.0277
10 B 497.6406 3.9012
11 A 677.1466 30.3111
12 B 691.3360 24.6568
13 A 812.0668 6.6919
14 A 845.7163 3.9861
15 B 878.8743 0.0792
16 A 904.5640 6.9025
17 B 939.8977 0.2400
18 B 986.2748 21.2904
19 B 1049.2401 0.4338
20 A 1056.5678 1.6195
21 A 1080.5020 0.0200
22 A 1102.5270 0.0799
23 B 1135.7617 5.7545
24 B 1180.5834 34.2806
25 A 1220.5060 18.0032
26 A 1230.4218 7.2279
27 B 1281.6983 5.1657
28 A 1299.9687 6.4031
29 B 1316.2142 2.2276
30 A 1363.0790 0.1883
31 B 1365.4664 2.3816
32 B 1371.0654 1.8958
33 A 1372.9234 7.2207
34 A 1383.9246 0.0417
35 A 1488.9860 1.8100
36 B 1490.1431 4.1797
37 B 1495.8541 14.7752
38 A 1505.6572 1.6249
39 A 3008.6201 14.1396
40 B 3015.3004 28.5432
41 B 3032.1299 13.9675
42 A 3033.1813 1.4280
43 A 3059.8559 41.9307
44 B 3063.3614 42.5145
45 A 3081.3365 0.1561
46 B 3082.2876 27.4525
47 A 3096.7292 2.0760
48 B 3112.1370 9.6811
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.