WebMO Job Summary
566855: C7H15O(+1) protonated cis 4-methylcyclohexanol isomer 1, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
15
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.930721556 Hartree
ZPE
0.214544 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.707487 Hartree
Enthalpy
-350.706543 Hartree
Free Energy
-350.748623 Hartree
C
v
34.673 cal/mol-K
Entropy
88.564 cal/mol-K
Dipole Moment
9.6364 Debye
Server
batch (579921)
CPU time
10009.7 sec
Geometry Sequence Energies
Step
Energy
0
-350.913604142
1
-350.928064589
2
-350.930241736
3
-350.930570368
4
-350.930671083
5
-350.930717195
6
-350.930721556
7
-350.930721556
8
-350.930721556
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.22276
0.10749970234
b
1.47536
0.04921271235
c
1.27347
0.04247838683
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
106.7448
9.7586
2
A"
183.2573
1.0549
3
A'
221.8869
5.0328
4
A"
233.8930
45.3984
5
A"
235.7368
27.2226
6
A"
307.6775
0.0033
7
A'
384.4528
1.1183
8
A"
388.8169
4.9408
9
A'
421.2186
2.1152
10
A'
472.0232
14.7416
11
A"
481.4587
0.0275
12
A'
551.3874
103.7238
13
A'
701.5971
30.3462
14
A'
767.9758
148.4286
15
A"
773.2901
0.2147
16
A'
799.9676
104.9066
17
A'
860.2597
31.5024
18
A"
872.2274
1.9959
19
A"
923.9590
0.2216
20
A'
962.4412
21.7268
21
A"
963.3884
0.6750
22
A'
966.3346
1.5810
23
A"
1006.1944
15.6409
24
A'
1041.5260
5.6473
25
A"
1093.2237
3.9972
26
A'
1099.0581
3.7730
27
A"
1136.3199
0.5837
28
A'
1139.0881
8.8351
29
A"
1208.9076
22.5179
30
A"
1236.9065
0.0971
31
A'
1258.6895
2.4705
32
A'
1297.3619
0.7196
33
A'
1329.4659
23.7223
34
A"
1339.8317
0.4018
35
A'
1357.7300
19.0223
36
A"
1375.5875
3.9886
37
A"
1385.4245
0.1599
38
A'
1395.2728
1.5116
39
A'
1405.4022
5.8345
40
A"
1409.3622
5.3492
41
A'
1418.7616
2.6311
42
A"
1474.8441
18.2784
43
A"
1484.6549
3.0341
44
A'
1485.5825
26.7091
45
A'
1489.3821
12.4186
46
A"
1491.9404
10.5172
47
A'
1496.8699
4.5343
48
A'
1687.6243
198.7451
49
A'
2983.3133
20.5442
50
A'
3014.8410
29.5532
51
A"
3016.8620
22.6266
52
A'
3024.1146
86.9135
53
A"
3029.6162
0.1401
54
A'
3035.8513
33.3255
55
A"
3064.7209
80.3721
56
A'
3066.6542
0.1193
57
A"
3068.5146
0.5887
58
A'
3070.5286
21.3659
59
A'
3074.7770
119.4742
60
A"
3081.0498
53.3441
61
A'
3132.1261
12.5293
62
A'
3657.1239
246.8629
63
A"
3728.9949
314.9152
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER