WebMO Job Summary
199221: C7H11O(-1) methylcyclohexane enolate intermediate 1, 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
Method
B3LYP
Stoichiometry
C
7
H
11
O(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-348.719368059 Hartree
ZPE
0.162462 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.548923 Hartree
Enthalpy
-348.547978 Hartree
Free Energy
-348.589037 Hartree
C
v
30.277 cal/mol-K
Entropy
86.414 cal/mol-K
Dipole Moment
5.8068 Debye
Server
class (200284)
CPU time
5884.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-348.685688255
1
-348.712120223
2
-348.717242589
3
-348.719118813
4
-348.719328462
5
-348.719356356
6
-348.719364272
7
-348.719367346
8
-348.719368059
9
-348.719368059
10
-348.719368059
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.84537
0.09491132696
b
2.02009
0.06738294931
c
1.25158
0.04174821503
Partial Charges
Atom
Symbol
Charge
1
C
-0.395899
2
C
-0.223391
3
C
-0.132756
4
C
-0.113201
5
C
-0.312319
6
C
0.669995
7
C
-0.542522
8
H
0.058607
9
H
0.061507
10
H
0.133857
11
O
-0.723089
12
H
0.074898
13
H
0.081658
14
H
0.069522
15
H
0.053227
16
H
0.072177
17
H
0.054748
18
H
0.055696
19
H
0.057284
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
122.3509
0.3118
2
A
133.2403
2.9718
3
A
164.1815
0.5294
4
A
253.2427
3.1071
5
A
291.5315
5.8474
6
A
311.2053
1.5925
7
A
390.8446
3.3779
8
A
460.7603
8.8349
9
A
488.5174
3.5949
10
A
576.7017
0.9401
11
A
632.4046
9.6421
12
A
677.5907
2.6546
13
A
833.3782
1.7301
14
A
864.2392
0.1977
15
A
878.3673
1.4724
16
A
922.6500
0.4404
17
A
944.8304
9.1475
18
A
1001.5884
11.6503
19
A
1042.6791
2.2930
20
A
1063.1752
2.3846
21
A
1084.5727
1.0524
22
A
1105.0590
10.1699
23
A
1144.1406
8.1685
24
A
1161.5589
18.2734
25
A
1220.9139
18.6343
26
A
1252.3930
7.9968
27
A
1267.9808
20.5337
28
A
1317.8064
11.0310
29
A
1343.4235
23.6128
30
A
1358.8261
47.6602
31
A
1360.3650
1.6819
32
A
1367.3256
38.0405
33
A
1399.9606
106.6807
34
A
1463.8163
23.0798
35
A
1477.1267
42.2359
36
A
1479.1123
7.4783
37
A
1479.8796
2.9634
38
A
1482.2835
22.0306
39
A
1496.9061
15.7305
40
A
1595.5902
418.6658
41
A
2781.7782
312.6126
42
A
2868.5064
183.5765
43
A
2882.6814
89.9953
44
A
2890.2436
411.8602
45
A
2951.0191
57.8390
46
A
2963.3641
90.0728
47
A
2973.2156
137.5050
48
A
2985.4665
89.9610
49
A
3005.2438
133.2209
50
A
3022.5016
84.8178
51
A
3075.8769
18.4185
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11