WebMO Job Summary
124499: C7H14 axial metyhylcyclohexane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
14
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-275.192091884 Hartree
ZPE
0.199353 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.985631 Hartree
Enthalpy
-274.984687 Hartree
Free Energy
-275.023281 Hartree
C
v
28.235 cal/mol-K
Entropy
81.227 cal/mol-K
Dipole Moment
0.0360 Debye
Server
batch (126938)
CPU time
565 sec
Geometry Sequence Energies
Step
Energy
0
-275.189454016
1
-275.192063872
2
-275.192087516
3
-275.192091826
4
-275.192091884
5
-275.192091884
6
-275.192091884
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.48275
0.11617203526
b
2.49526
0.08323291442
c
1.89391
0.06317403755
Partial Charges
Atom
Symbol
Charge
1
C
-0.259446
2
C
-0.253923
3
C
-0.259446
4
C
-0.258314
5
C
-0.068397
6
C
-0.258314
7
H
0.125053
8
H
0.124480
9
C
-0.450375
10
H
0.138903
11
H
0.144361
12
H
0.138903
13
H
0.116991
14
H
0.124480
15
H
0.125053
16
H
0.130153
17
H
0.128512
18
H
0.125188
19
H
0.127474
20
H
0.130153
21
H
0.128512
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
158.8291
0.0386
2
A"
196.2262
0.0934
3
A"
219.3571
0.0010
4
A'
309.3650
0.0105
5
A"
365.0325
0.0021
6
A'
389.6778
0.2275
7
A"
452.2080
0.0277
8
A'
476.4871
0.1888
9
A'
612.9491
1.7231
10
A'
755.6120
0.1299
11
A"
794.6071
0.1865
12
A'
837.9156
0.0522
13
A'
857.7984
2.7999
14
A"
861.6309
0.3874
15
A"
944.6756
0.6335
16
A'
967.7803
0.2086
17
A"
988.9352
2.0401
18
A'
996.8437
0.5958
19
A'
1048.5882
0.3226
20
A"
1070.1615
0.1765
21
A'
1082.0329
1.7932
22
A"
1104.6517
0.0114
23
A"
1144.5477
0.1050
24
A'
1193.9722
0.3132
25
A"
1201.6558
3.2353
26
A'
1286.8716
0.7870
27
A"
1305.3591
1.3137
28
A'
1310.2443
0.2774
29
A"
1357.9765
0.1173
30
A"
1369.3658
0.0502
31
A'
1377.2909
4.7031
32
A"
1396.3995
0.1016
33
A'
1401.2253
2.6543
34
A"
1407.7979
2.3289
35
A'
1415.1121
0.6925
36
A'
1444.2657
7.7143
37
A"
1508.5294
0.3623
38
A'
1512.2021
0.5491
39
A"
1516.7415
5.4835
40
A'
1516.8839
4.1084
41
A'
1533.7902
7.7949
42
A'
1537.0022
3.1614
43
A"
1537.8317
0.7326
44
A'
3010.3272
6.0264
45
A'
3018.1566
23.9685
46
A"
3018.2028
23.9712
47
A'
3030.5692
91.0131
48
A'
3030.8710
3.5894
49
A"
3031.6412
15.2220
50
A'
3044.9287
15.8343
51
A"
3059.8991
83.3624
52
A'
3061.8413
36.8258
53
A'
3066.8691
48.0106
54
A"
3069.9234
20.1635
55
A'
3077.1450
128.1765
56
A"
3103.9319
38.9486
57
A'
3115.0618
46.6379
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman