WebMO Job Summary
509364: C7H12 1-methylcyclohexene, 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
7
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-273.968018643 Hartree
ZPE
0.174965 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.786049 Hartree
Enthalpy
-273.785105 Hartree
Free Energy
-273.823657 Hartree
C
v
27.070 cal/mol-K
Entropy
81.140 cal/mol-K
Dipole Moment
0.2152 Debye
Server
batch (522404)
CPU time
1803.3 sec
Geometry Sequence Energies
Step
Energy
0
-273.965192952
1
-273.967964691
2
-273.968012966
3
-273.968018214
4
-273.968018562
5
-273.968018643
6
-273.968018643
7
-273.968018643
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.46935
0.14908146889
b
2.24508
0.07488780788
c
1.60541
0.05355071341
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
127.8793
0.0792
2
A
183.8641
0.6847
3
A
253.2778
0.8466
4
A
304.2166
1.1808
5
A
333.6320
0.3848
6
A
430.6913
0.3029
7
A
442.5365
1.6567
8
A
504.9979
0.2086
9
A
628.2796
0.8296
10
A
771.4545
1.1377
11
A
821.1131
5.3409
12
A
840.6247
1.7476
13
A
871.4899
0.5151
14
A
908.1407
1.1348
15
A
947.9882
3.4293
16
A
982.8632
1.4679
17
A
1027.2197
0.3086
18
A
1062.3066
2.0470
19
A
1071.6281
0.9146
20
A
1111.4484
4.3625
21
A
1116.0207
0.7782
22
A
1179.2332
2.2085
23
A
1181.9745
2.5058
24
A
1213.2595
0.3162
25
A
1282.2281
1.7127
26
A
1309.8565
1.9943
27
A
1352.8345
0.7561
28
A
1386.8720
0.9114
29
A
1394.7791
4.9992
30
A
1400.9550
1.5321
31
A
1414.5308
0.3204
32
A
1443.0969
1.1816
33
A
1504.1011
0.8553
34
A
1509.2714
7.2584
35
A
1512.0099
0.8595
36
A
1519.2469
3.5074
37
A
1523.3882
5.0098
38
A
1531.7216
1.0544
39
A
1751.7113
0.8539
40
A
2998.6709
68.7182
41
A
2998.7805
0.9803
42
A
3022.1405
36.1676
43
A
3026.6570
25.9517
44
A
3030.2594
11.1590
45
A
3041.9812
45.3136
46
A
3046.3814
65.3057
47
A
3065.0652
31.4379
48
A
3075.9422
60.1269
49
A
3080.5135
64.9184
50
A
3117.0877
22.1467
51
A
3144.3847
38.2261
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL