WebMO Job Summary
557307: C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol isomer 3, 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
-350.928538797 Hartree
ZPE
0.214534 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.705343 Hartree
Enthalpy
-350.704399 Hartree
Free Energy
-350.746315 Hartree
C
v
34.691 cal/mol-K
Entropy
88.221 cal/mol-K
Dipole Moment
7.1300 Debye
Server
batch (570370)
CPU time
19553.3 sec
Geometry Sequence Energies
Step
Energy
0
-350.927229195
1
-350.927898537
2
-350.928235324
3
-350.928421554
4
-350.928402611
5
-350.928529225
6
-350.928515491
7
-350.928537891
8
-350.928536364
9
-350.928538649
10
-350.928538797
11
-350.928538797
12
-350.928538797
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.62593
0.08759159645
b
1.88054
0.06272806236
c
1.36037
0.04537705882
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
114.6546
9.1181
2
A
173.2908
3.2508
3
A
223.0135
9.5861
4
A
254.4156
34.7362
5
A
295.1844
26.7581
6
A
300.6761
26.8020
7
A
320.5787
5.1566
8
A
366.8163
1.2823
9
A
416.3178
0.3741
10
A
476.3199
0.0119
11
A
517.1352
78.0354
12
A
555.6465
17.8804
13
A
679.9787
29.0681
14
A
743.8669
76.7612
15
A
801.2112
180.4000
16
A
823.0518
26.5494
17
A
840.6188
6.7601
18
A
880.7160
8.3965
19
A
901.7855
4.6477
20
A
957.3301
5.5116
21
A
968.6218
9.9101
22
A
986.3130
7.1400
23
A
1011.5210
10.0987
24
A
1058.0847
7.2719
25
A
1087.6257
7.6798
26
A
1096.4896
0.8820
27
A
1110.9795
4.0129
28
A
1138.9659
8.1949
29
A
1195.2750
14.8146
30
A
1238.4944
4.8272
31
A
1267.6828
1.7157
32
A
1287.8610
0.0914
33
A
1324.7827
2.1811
34
A
1335.9635
31.4747
35
A
1352.8415
4.0646
36
A
1375.6818
0.8613
37
A
1378.0030
3.4857
38
A
1388.7705
1.1962
39
A
1391.6224
3.2233
40
A
1409.3461
0.2435
41
A
1422.0729
4.0955
42
A
1471.8376
16.9122
43
A
1488.4133
17.7245
44
A
1489.8263
1.9788
45
A
1490.6275
19.3897
46
A
1500.3481
4.5965
47
A
1514.7249
19.6488
48
A
1664.6983
233.1372
49
A
3005.5849
0.4898
50
A
3011.2752
30.6217
51
A
3019.8436
5.0521
52
A
3025.0254
74.6434
53
A
3028.6741
25.1206
54
A
3030.8570
29.1926
55
A
3061.4690
38.9275
56
A
3065.1172
58.2185
57
A
3067.7798
43.5814
58
A
3075.9839
48.8920
59
A
3079.5678
53.1653
60
A
3103.5555
24.1919
61
A
3118.5798
13.4520
62
A
3659.1569
211.5144
63
A
3727.1424
337.2351
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE