WebMO Job Summary
557324: C7H12 3-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
-274.046086466 Hartree
ZPE
0.173109 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.866054 Hartree
Enthalpy
-273.865110 Hartree
Free Energy
-273.903468 Hartree
C
v
27.195 cal/mol-K
Entropy
80.732 cal/mol-K
Dipole Moment
0.5203 Debye
Server
batch (570387)
CPU time
7966.3 sec
Geometry Sequence Energies
Step
Energy
0
-274.042487019
1
-274.045996420
2
-274.046078091
3
-274.046086146
4
-274.046086466
5
-274.046086466
6
-274.046086466
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.49151
0.14982064692
b
2.28835
0.07633113972
c
1.66164
0.05542634431
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
111.8418
0.3615
2
A
234.2128
0.0805
3
A
267.0954
0.1287
4
A
291.0412
0.1527
5
A
338.7227
0.5599
6
A
444.5976
0.6227
7
A
468.4140
2.9980
8
A
542.0895
4.9348
9
A
674.7425
30.3069
10
A
729.0869
25.1942
11
A
782.6797
3.9399
12
A
858.2546
8.2185
13
A
876.1163
4.8779
14
A
898.0661
1.0345
15
A
964.6986
7.2632
16
A
987.3185
6.3848
17
A
993.7675
7.6069
18
A
1003.2048
0.0602
19
A
1063.4767
1.5653
20
A
1077.7279
0.2988
21
A
1116.2478
1.6939
22
A
1128.0189
5.2050
23
A
1166.7706
6.1461
24
A
1228.7079
0.3442
25
A
1246.7801
0.3312
26
A
1278.3782
2.1945
27
A
1323.4302
3.5615
28
A
1343.6396
8.5072
29
A
1366.4741
1.1339
30
A
1368.8791
0.2343
31
A
1376.5200
0.1375
32
A
1399.8881
2.8469
33
A
1427.7455
0.5029
34
A
1469.6272
6.0668
35
A
1483.2900
5.2147
36
A
1487.1547
11.1239
37
A
1489.5240
9.8582
38
A
1490.6392
1.9328
39
A
1694.6945
9.1049
40
A
2960.0711
36.0065
41
A
2986.4873
49.7425
42
A
2996.8362
38.1379
43
A
3007.8709
46.6300
44
A
3013.3464
70.0636
45
A
3028.2668
77.8815
46
A
3046.1233
93.7063
47
A
3052.9577
93.6454
48
A
3072.9354
73.7059
49
A
3077.2535
55.6401
50
A
3112.9749
21.4078
51
A
3137.4918
63.8187
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI