WebMO Job Summary
566849: C7H15O(+1) protonated cis (1R,3S)-3-methylcylcohexanol isomer 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
15
O(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.930982757 Hartree
ZPE
0.214386 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.707683 Hartree
Enthalpy
-350.706739 Hartree
Free Energy
-350.749466 Hartree
C
v
34.899 cal/mol-K
Entropy
89.927 cal/mol-K
Dipole Moment
9.1935 Debye
Server
batch (579915)
CPU time
15321.3 sec
Geometry Sequence Energies
Step
Energy
0
-350.918922359
1
-350.929730514
2
-350.930622497
3
-350.930901365
4
-350.930963468
5
-350.930981770
6
-350.930982757
7
-350.930982757
8
-350.930982757
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.89488
0.09656280279
b
1.54959
0.05168875863
c
1.08927
0.03633413620
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
118.8685
74.2124
2
A
148.9283
7.2798
3
A
160.0129
12.1651
4
A
233.4022
0.0985
5
A
249.4097
3.8776
6
A
275.2315
2.7472
7
A
351.5776
7.2592
8
A
385.5475
1.4220
9
A
411.4681
2.6223
10
A
453.9504
4.6110
11
A
465.6256
0.6791
12
A
524.6753
15.6661
13
A
687.5693
371.4377
14
A
783.6753
2.5547
15
A
790.7993
164.7782
16
A
856.2805
13.7663
17
A
873.7098
5.9111
18
A
887.9684
17.7470
19
A
893.1751
3.3337
20
A
951.6383
11.1857
21
A
970.1214
4.8611
22
A
991.0566
0.5496
23
A
1006.0774
2.9715
24
A
1045.0785
11.6307
25
A
1095.7846
5.9656
26
A
1099.2184
1.7019
27
A
1114.5071
4.8148
28
A
1187.3612
7.2710
29
A
1193.3450
16.0943
30
A
1237.3005
3.0708
31
A
1293.1194
4.6794
32
A
1307.9214
9.6321
33
A
1317.4651
1.0288
34
A
1337.8885
0.2510
35
A
1346.3913
3.6787
36
A
1369.4549
13.6166
37
A
1377.1052
16.8137
38
A
1389.9645
2.1702
39
A
1394.1269
9.6449
40
A
1405.5201
8.7368
41
A
1411.4098
3.0152
42
A
1483.2325
3.9255
43
A
1486.0713
4.8214
44
A
1489.8975
9.7164
45
A
1491.2583
6.3815
46
A
1491.6136
16.6976
47
A
1514.5511
12.2976
48
A
1664.8963
175.6041
49
A
2995.3560
6.9558
50
A
3008.8646
43.1208
51
A
3019.7290
34.5458
52
A
3026.8559
67.1611
53
A
3027.7650
1.3728
54
A
3035.0651
39.0591
55
A
3060.9750
57.9079
56
A
3079.5984
15.7034
57
A
3079.9394
67.7682
58
A
3085.5916
46.3178
59
A
3087.3276
21.4670
60
A
3088.0744
52.0804
61
A
3128.7341
17.7692
62
A
3643.9309
215.6291
63
A
3721.4032
305.9615
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.