WebMO Job Summary
510024: C7H13Br R,R-1-bromo-2-methylcyclohexane, Optimize + Vib Freq - Gaussian
Raw Output
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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
7
H
13
Br
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2846.30533132 Hartree
ZPE
0.189536 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2846.107350 Hartree
Enthalpy
-2846.106405 Hartree
Free Energy
-2846.149639 Hartree
C
v
32.336 cal/mol-K
Entropy
90.994 cal/mol-K
Dipole Moment
2.5210 Debye
Server
batch (523064)
CPU time
2837.7 sec
Geometry Sequence Energies
Step
Energy
0
-2846.29697465
1
-2846.30456910
2
-2846.30523405
3
-2846.30532244
4
-2846.30533055
5
-2846.30533132
6
-2846.30533132
7
-2846.30533132
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.31878
0.07734617527
b
0.86743
0.02893435031
c
0.66250
0.02209862131
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
97.0838
0.2203
2
A
175.3382
0.2595
3
A
193.8656
0.5436
4
A
229.2671
0.3198
5
A
246.0465
4.2129
6
A
323.5936
0.0163
7
A
335.8472
0.1562
8
A
366.4531
1.3757
9
A
426.1531
0.6951
10
A
456.2783
1.5158
11
A
536.4228
1.4633
12
A
683.8135
32.4766
13
A
787.4153
5.2905
14
A
837.5709
0.7170
15
A
870.1261
4.5404
16
A
875.8171
2.4114
17
A
922.0483
5.3330
18
A
961.5498
14.3995
19
A
993.8966
3.0850
20
A
1003.8021
2.0902
21
A
1066.5218
0.6243
22
A
1080.3325
0.5018
23
A
1097.4479
0.7724
24
A
1118.0036
0.2344
25
A
1150.0772
13.4615
26
A
1177.8983
0.3653
27
A
1222.0988
29.4565
28
A
1245.8455
0.2270
29
A
1289.7685
2.8699
30
A
1303.4989
5.9798
31
A
1331.8145
1.5868
32
A
1352.7441
1.0474
33
A
1379.7607
0.5561
34
A
1384.8165
1.4750
35
A
1391.4090
4.1430
36
A
1402.2916
0.7506
37
A
1417.1975
0.6761
38
A
1440.0071
6.1722
39
A
1511.6623
1.5111
40
A
1516.4191
2.4735
41
A
1519.5723
6.8032
42
A
1526.1887
8.3350
43
A
1532.3378
4.2919
44
A
1533.8047
4.1412
45
A
3016.9668
10.0716
46
A
3025.6613
13.4489
47
A
3028.6139
11.0049
48
A
3031.8788
35.6903
49
A
3045.9930
35.0206
50
A
3051.9531
7.3692
51
A
3071.6074
39.7593
52
A
3076.5606
50.5103
53
A
3081.8934
46.7367
54
A
3092.3681
13.5271
55
A
3106.9005
7.1158
56
A
3109.8740
69.3254
57
A
3142.3950
15.7207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE