WebMO Job Summary
359148: Methylcyclopentane (C6H12), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-234.198836494 Hartree
MP2 Energy
-234.98519065193 Hartree
ZPE
0.173309 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-234.805482 Hartree
Enthalpy
-234.804538 Hartree
Free Energy
-234.842382 Hartree
C
v
23.360 cal/mol-K
Entropy
79.649 cal/mol-K
Dipole Moment
0.0768 Debye
Server
batch (368867)
CPU time
648.7 sec
Geometry Sequence Energies
Step
Energy
0
-234.192285502
1
-234.198933170
2
-234.198842840
3
-234.198822039
4
-234.198822644
5
-234.198825180
6
-234.198822161
7
-234.198826711
8
-234.198834970
9
-234.198836494
10
-234.198836494
11
-234.198836494
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.28193
0.20954262965
b
2.94133
0.09811220801
c
2.22142
0.07409859524
Partial Charges
Atom
Symbol
Charge
1
C
-0.325694
2
C
-0.325695
3
C
-0.311214
4
C
-0.155440
5
C
-0.311224
6
H
0.151446
7
H
0.162138
8
C
-0.468549
9
H
0.157981
10
H
0.157980
11
H
0.151917
12
H
0.152301
13
H
0.162132
14
H
0.151441
15
H
0.161132
16
H
0.164106
17
H
0.161141
18
H
0.164102
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
39.5642
0.0002
2
A
188.2718
0.0097
3
A
252.5149
0.0004
4
A
308.8670
0.0494
5
A
443.3307
0.1681
6
A
542.9996
0.4793
7
A
633.5748
0.4246
8
A
784.5788
0.7969
9
A
846.7986
0.2716
10
A
884.2279
1.1791
11
A
925.8257
1.0006
12
A
951.7563
0.1781
13
A
963.4648
0.0106
14
A
1003.0600
1.1679
15
A
1032.1631
2.5474
16
A
1054.6406
0.9214
17
A
1091.2696
0.2939
18
A
1147.1813
0.0289
19
A
1203.9086
0.7443
20
A
1237.7996
0.5354
21
A
1253.3522
0.4570
22
A
1288.7086
0.4891
23
A
1298.1910
0.4002
24
A
1329.9919
0.0243
25
A
1360.1579
1.2495
26
A
1369.8476
0.1343
27
A
1377.4256
0.0255
28
A
1399.2962
1.2161
29
A
1438.8805
0.6741
30
A
1465.8138
3.7902
31
A
1544.6229
0.1173
32
A
1557.0278
2.0471
33
A
1557.1107
2.1225
34
A
1559.7104
2.4623
35
A
1564.7063
10.6729
36
A
1582.8637
1.0082
37
A
3070.1156
8.4238
38
A
3088.2394
20.2272
39
A
3091.0097
9.0341
40
A
3094.9299
57.8903
41
A
3112.2250
20.7366
42
A
3122.2683
38.3289
43
A
3149.6719
31.7035
44
A
3155.4375
8.5703
45
A
3163.4508
4.7519
46
A
3178.7317
1.6841
47
A
3181.2566
93.7504
48
A
3183.0612
24.5853
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE