WebMO Job Summary
557345: C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol loss H2O, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry
C
7
H
15
O(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.907892238 Hartree
ZPE
0.205221 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.691654 Hartree
Enthalpy
-350.690710 Hartree
Free Energy
-350.739428 Hartree
C
v
38.701 cal/mol-K
Entropy
102.537 cal/mol-K
Dipole Moment
1.4477 Debye
Server
batch (570408)
CPU time
11255.3 sec
Geometry Sequence Energies
Step
Energy
0
-350.907892170
1
-350.907892212
2
-350.907892238
3
-350.907892238
4
-350.907892238
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.06905
0.06901607912
b
1.63685
0.05459943892
c
1.14539
0.03820609790
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-422.5317
473.8131
2
A
43.6558
54.7182
3
A
57.4832
2.7051
4
A
78.4481
10.9761
5
A
130.4398
8.9313
6
A
150.5778
47.1149
7
A
186.3721
32.7667
8
A
219.8961
250.3486
9
A
264.0460
17.1917
10
A
280.6159
37.6024
11
A
307.2598
6.0872
12
A
329.5252
1.5027
13
A
434.7638
5.9655
14
A
483.0774
8.7079
15
A
570.7161
49.7204
16
A
619.1843
8.1209
17
A
768.5843
9.4975
18
A
795.8262
8.2529
19
A
859.6963
7.5083
20
A
863.9446
6.6600
21
A
894.5496
5.7849
22
A
962.8266
10.0709
23
A
974.3918
5.6848
24
A
1013.1061
5.8161
25
A
1048.4553
11.6276
26
A
1057.7318
3.6278
27
A
1096.8800
9.1249
28
A
1103.2097
21.7908
29
A
1146.3846
1.6805
30
A
1178.7421
0.2407
31
A
1194.2602
2.7952
32
A
1206.7229
1.6848
33
A
1274.9291
0.8994
34
A
1301.6153
2.4334
35
A
1346.6634
2.1730
36
A
1372.6206
7.1986
37
A
1380.2212
0.3841
38
A
1389.4908
5.7124
39
A
1391.9843
2.8970
40
A
1418.8624
5.1135
41
A
1425.3528
29.8187
42
A
1467.4979
20.5050
43
A
1472.9715
13.5635
44
A
1484.7155
16.2983
45
A
1494.6734
12.0892
46
A
1500.3324
6.4543
47
A
1550.1534
20.7950
48
A
1627.3318
109.6245
49
A
2261.6487
69.3319
50
A
3017.8552
6.6672
51
A
3023.4461
17.0535
52
A
3033.9127
17.4936
53
A
3041.9468
42.9988
54
A
3048.6711
6.1978
55
A
3070.8507
4.9330
56
A
3083.8641
29.9812
57
A
3085.9116
26.7279
58
A
3091.4719
32.8737
59
A
3113.1152
10.3165
60
A
3133.8637
11.6329
61
A
3185.4949
0.8420
62
A
3790.3033
43.8718
63
A
3878.5320
125.1912
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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