WebMO Job Summary
379079: C6H10Br2 (R,S)-1,2-dibromocyclohexane, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
10
Br
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-5378.0955516 Hartree
ZPE
0.151742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-5377.935589 Hartree
Enthalpy
-5377.934645 Hartree
Free Energy
-5377.978762 Hartree
C
v
30.490 cal/mol-K
Entropy
92.851 cal/mol-K
Dipole Moment
3.3168 Debye
Server
batch (390263)
CPU time
2681.7 sec
Geometry Sequence Energies
Step
Energy
0
-5375.73062010
1
-5376.70084620
2
-5377.66114404
3
-5378.05469237
4
-5378.02433988
5
-5378.06398930
6
-5378.08549018
7
-5378.09449187
8
-5378.09543765
9
-5378.09553123
10
-5378.09554515
11
-5378.09554662
12
-5378.09554720
13
-5378.09554764
14
-5378.09554838
15
-5378.09554996
16
-5378.09555160
17
-5378.09555160
18
-5378.09555160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.15648
0.03857602048
b
0.73078
0.02437619695
c
0.51081
0.01703878755
Partial Charges
Atom
Symbol
Charge
1
C
-0.266767
2
C
-0.274123
3
C
-0.124226
4
C
-0.132227
5
C
-0.263887
6
C
-0.274877
7
H
0.148482
8
H
0.133298
9
H
0.175990
10
H
0.157914
11
H
0.182791
12
Br
-0.133136
13
Br
-0.138685
14
H
0.192699
15
H
0.144348
16
H
0.167139
17
H
0.163391
18
H
0.141876
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
95.2190
0.1113
2
A
122.8350
0.0702
3
A
168.1229
0.3477
4
A
243.9574
1.6643
5
A
249.0191
2.7265
6
A
287.7201
3.0343
7
A
357.0919
0.2494
8
A
459.4112
4.2550
9
A
473.7877
6.3272
10
A
497.1832
4.1481
11
A
666.9936
13.2669
12
A
706.1591
25.7004
13
A
818.1497
4.3638
14
A
843.2161
5.7730
15
A
878.6062
11.2421
16
A
905.5009
2.7714
17
A
921.8348
2.6686
18
A
998.3584
18.7960
19
A
1041.0981
1.3616
20
A
1072.0407
1.8678
21
A
1091.6849
0.8431
22
A
1096.8903
0.2842
23
A
1157.7536
4.1325
24
A
1198.3407
12.3834
25
A
1224.6631
15.4864
26
A
1239.9270
11.2292
27
A
1296.8939
13.9153
28
A
1302.4154
10.7245
29
A
1336.9798
7.7002
30
A
1354.3056
4.5036
31
A
1383.0556
2.3635
32
A
1395.7731
4.7403
33
A
1403.9940
4.1608
34
A
1407.0460
0.5864
35
A
1506.5652
4.1758
36
A
1517.7131
6.6615
37
A
1520.4601
8.2454
38
A
1534.1025
5.0600
39
A
3020.6045
17.7543
40
A
3027.8936
34.1949
41
A
3059.6563
19.5237
42
A
3074.1370
8.3585
43
A
3084.0064
12.6260
44
A
3086.9170
34.4259
45
A
3100.8083
32.4337
46
A
3106.9710
16.7351
47
A
3123.2503
20.8412
48
A
3148.1265
6.3295
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE