WebMO Job Summary
385186: C11H22 pentamethylcyclohexane, 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
11
H
22
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-432.443044916 Hartree
ZPE
0.311936 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-432.118506 Hartree
Enthalpy
-432.117562 Hartree
Free Energy
-432.167718 Hartree
C
v
50.738 cal/mol-K
Entropy
105.562 cal/mol-K
Dipole Moment
0.0445 Debye
Server
batch (396371)
CPU time
2954.7 sec
Geometry Sequence Energies
Step
Energy
0
-432.438696152
1
-432.442968905
2
-432.443033591
3
-432.443040281
4
-432.443044402
5
-432.443044877
6
-432.443044916
7
-432.443044916
8
-432.443044916
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.46664
0.04892184446
b
0.85741
0.02860011909
c
0.71505
0.02385150063
Partial Charges
Atom
Symbol
Charge
1
C
-0.274540
2
C
-0.068704
3
C
-0.073583
4
C
-0.265834
5
C
0.103983
6
C
-0.070772
7
H
0.111640
8
C
-0.462797
9
H
0.144050
10
H
0.145685
11
H
0.138102
12
C
-0.458112
13
H
0.136012
14
H
0.145011
15
H
0.136940
16
C
-0.455117
17
H
0.142208
18
H
0.135597
19
H
0.135616
20
H
0.122177
21
H
0.121079
22
H
0.115336
23
C
-0.453392
24
H
0.143827
25
H
0.138740
26
H
0.136730
27
H
0.115326
28
C
-0.453248
29
H
0.143817
30
H
0.138715
31
H
0.136495
32
H
0.126170
33
H
0.122843
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
82.9293
0.0022
2
A
129.6387
0.0276
3
A
179.4941
0.0026
4
A
210.5097
0.0073
5
A
214.0791
0.0023
6
A
224.4201
0.0108
7
A
226.3819
0.0188
8
A
251.3079
0.0294
9
A
283.2103
0.0107
10
A
300.3941
0.0349
11
A
319.3595
0.0199
12
A
322.3727
0.0476
13
A
342.5219
0.0369
14
A
373.8983
0.0087
15
A
392.0358
0.0074
16
A
426.1808
0.0829
17
A
462.5227
0.1173
18
A
472.8578
0.0350
19
A
487.9530
0.2451
20
A
519.2318
0.6339
21
A
639.9975
0.5571
22
A
726.3589
0.4015
23
A
772.7799
0.1175
24
A
835.8291
1.5736
25
A
883.0880
0.9759
26
A
904.2958
0.7324
27
A
928.4432
0.2934
28
A
939.6213
0.0278
29
A
957.0151
0.6488
30
A
972.3134
2.4314
31
A
989.5061
1.4892
32
A
994.4619
1.9016
33
A
1022.3912
0.0869
34
A
1037.6250
0.7227
35
A
1049.5718
2.3973
36
A
1065.8787
0.8094
37
A
1079.8822
0.8225
38
A
1107.5472
2.9591
39
A
1123.7026
0.3296
40
A
1168.0995
2.1496
41
A
1181.6681
1.0358
42
A
1210.9295
3.7916
43
A
1225.2880
0.9595
44
A
1257.8490
3.6527
45
A
1264.7825
5.0370
46
A
1311.5737
1.2489
47
A
1321.6045
0.5674
48
A
1340.3288
0.1735
49
A
1351.2788
3.9210
50
A
1365.4292
3.4724
51
A
1390.0817
0.8081
52
A
1396.8588
0.0973
53
A
1411.7386
1.2714
54
A
1414.3934
0.7542
55
A
1428.6543
1.7185
56
A
1434.6222
5.1404
57
A
1440.7487
8.6286
58
A
1443.2429
3.1470
59
A
1452.1592
5.9650
60
A
1508.4761
0.2088
61
A
1517.4073
1.3568
62
A
1519.0355
0.3650
63
A
1523.9718
5.9389
64
A
1527.7556
5.3509
65
A
1530.5213
3.9168
66
A
1531.3117
7.4048
67
A
1536.3227
1.1363
68
A
1537.0801
7.1867
69
A
1537.7053
9.7796
70
A
1542.4373
2.3133
71
A
1554.5161
0.5778
72
A
2994.7534
1.0169
73
A
3003.0013
28.3628
74
A
3006.8546
10.7216
75
A
3017.3755
30.5881
76
A
3030.7441
28.3751
77
A
3036.4886
17.0902
78
A
3038.1948
72.0419
79
A
3040.4287
30.5599
80
A
3044.7899
17.8900
81
A
3050.6187
29.7458
82
A
3052.6340
23.5682
83
A
3062.3650
58.9986
84
A
3094.2490
3.6800
85
A
3097.6990
26.6296
86
A
3099.9048
47.6646
87
A
3102.4241
73.4948
88
A
3109.8854
30.3070
89
A
3113.8456
37.6105
90
A
3118.2417
55.9325
91
A
3124.7243
36.4421
92
A
3127.2908
18.3415
93
A
3128.2464
52.4302
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN