WebMO Job Summary
557331: C7H12 4-methylcyclohexene, Optimize + Vib Freq - Gaussian
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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
12
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.046758706 Hartree
ZPE
0.172970 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.866849 Hartree
Enthalpy
-273.865905 Hartree
Free Energy
-273.904231 Hartree
C
v
27.260 cal/mol-K
Entropy
80.664 cal/mol-K
Dipole Moment
0.4396 Debye
Server
batch (570394)
CPU time
7967.6 sec
Geometry Sequence Energies
Step
Energy
0
-274.043221644
1
-274.046696188
2
-274.046752610
3
-274.046758429
4
-274.046758706
5
-274.046758706
6
-274.046758706
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.49442
0.14991771407
b
2.30150
0.07676977651
c
1.63466
0.05452638839
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
141.3521
0.3319
2
A
198.7019
0.2447
3
A
236.9523
0.0075
4
A
308.5669
0.0240
5
A
396.0535
0.3998
6
A
418.6263
1.7553
7
A
447.5438
0.1212
8
A
513.0871
0.3976
9
A
660.9863
60.6887
10
A
734.0925
6.9530
11
A
794.7508
2.7751
12
A
871.3719
6.3211
13
A
893.2927
6.9048
14
A
906.3478
5.3204
15
A
956.1359
2.9639
16
A
966.6217
0.0872
17
A
997.0282
10.1621
18
A
1001.1093
1.6651
19
A
1046.0811
7.7118
20
A
1094.3926
1.5750
21
A
1115.6754
0.1747
22
A
1136.8074
2.9636
23
A
1165.4685
7.5736
24
A
1220.3383
0.6806
25
A
1251.7245
1.1249
26
A
1280.2231
2.7897
27
A
1325.9367
2.2767
28
A
1332.6355
0.1148
29
A
1366.9475
1.6451
30
A
1371.0604
5.0399
31
A
1393.5230
2.4163
32
A
1405.1118
2.6210
33
A
1421.2699
0.6755
34
A
1467.9436
0.8655
35
A
1471.4255
12.5296
36
A
1486.9961
1.2473
37
A
1488.1895
11.7428
38
A
1489.4561
10.5505
39
A
1700.2479
11.9204
40
A
2972.6385
17.6958
41
A
2982.9687
58.9531
42
A
2986.5041
29.4973
43
A
3000.5347
66.4532
44
A
3010.4556
79.2037
45
A
3021.3099
67.6693
46
A
3027.3333
69.9348
47
A
3045.0404
79.8130
48
A
3066.9295
85.6795
49
A
3073.5468
62.7930
50
A
3120.6173
17.9424
51
A
3143.0281
67.6078
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI