WebMO Job Summary
557343: C7H12 1-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
-274.050140141 Hartree
ZPE
0.172921 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.870179 Hartree
Enthalpy
-273.869235 Hartree
Free Energy
-273.907825 Hartree
C
v
27.388 cal/mol-K
Entropy
81.220 cal/mol-K
Dipole Moment
0.4188 Debye
Server
batch (570406)
CPU time
7108.3 sec
Geometry Sequence Energies
Step
Energy
0
-274.049965417
1
-274.050138115
2
-274.050140010
3
-274.050140141
4
-274.050140141
5
-274.050140141
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.49147
0.14981931267
b
2.25403
0.07518634775
c
1.61171
0.05376085879
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
127.3928
0.1943
2
A
185.1831
1.4632
3
A
252.3811
2.3940
4
A
302.0076
3.5584
5
A
335.1873
1.0797
6
A
431.9911
0.7797
7
A
444.2016
5.9238
8
A
506.0181
1.1285
9
A
625.0150
1.8236
10
A
764.5391
3.4843
11
A
812.1424
14.7115
12
A
832.8558
3.4464
13
A
861.9968
2.7363
14
A
896.1025
4.3420
15
A
936.5901
10.3577
16
A
971.6824
4.5444
17
A
1014.6284
0.3918
18
A
1048.0434
3.6231
19
A
1058.0123
2.4019
20
A
1096.2724
10.5153
21
A
1106.1996
0.8082
22
A
1165.7255
5.0589
23
A
1166.7931
5.8987
24
A
1196.5908
0.5051
25
A
1266.5879
1.1502
26
A
1293.9436
3.8619
27
A
1339.0078
2.4666
28
A
1365.3568
2.5495
29
A
1369.9343
4.9159
30
A
1378.6620
0.3913
31
A
1394.5741
0.4612
32
A
1408.0549
3.1553
33
A
1467.7434
4.1832
34
A
1470.1717
10.2744
35
A
1473.6731
4.8040
36
A
1481.4287
15.9500
37
A
1485.5024
5.9219
38
A
1492.9039
3.6103
39
A
1715.6306
4.7870
40
A
2979.1752
74.5452
41
A
2981.7288
41.6972
42
A
3000.4896
17.9543
43
A
3002.0135
73.2964
44
A
3006.7125
40.3567
45
A
3021.4076
115.4060
46
A
3024.0438
69.5531
47
A
3039.7398
40.4020
48
A
3050.7276
102.5614
49
A
3052.0741
101.9082
50
A
3087.8870
41.0938
51
A
3116.6787
56.0729
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE