WebMO Job Summary
566854: C7H15O(+1) protonated trans 4-methycyclohexanol isomer 2 Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.931105874 Hartree
ZPE
0.213804 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.708068 Hartree
Enthalpy
-350.707124 Hartree
Free Energy
-350.751965 Hartree
C
v
35.099 cal/mol-K
Entropy
94.376 cal/mol-K
Dipole Moment
10.5260 Debye
Server
batch (579920)
CPU time
9906.7 sec
Geometry Sequence Energies
Step
Energy
0
-350.911779360
1
-350.929185913
2
-350.930727910
3
-350.931021500
4
-350.931077168
5
-350.931103289
6
-350.931105874
7
-350.931105874
8
-350.931105874
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.13605
0.13796377759
b
1.27717
0.04260180555
c
1.04504
0.03485878220
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
17.6414
82.2463
2
A'
93.6913
8.9776
3
A"
211.9832
0.0179
4
A"
236.3590
0.3571
5
A'
242.0247
3.5319
6
A"
248.1340
0.8372
7
A"
319.9741
0.0118
8
A'
359.3547
1.0892
9
A'
415.1041
9.3756
10
A'
443.3667
9.7723
11
A"
473.8793
0.4135
12
A'
544.3456
39.3024
13
A'
721.6017
100.8877
14
A'
759.2252
285.0251
15
A'
790.3221
24.7098
16
A"
800.6524
0.5342
17
A'
870.2219
23.2662
18
A"
887.5018
0.9382
19
A"
937.6045
12.3246
20
A"
958.5739
0.0011
21
A'
967.1459
3.2006
22
A'
988.3016
16.5834
23
A'
1008.2333
18.8899
24
A"
1027.5194
5.1422
25
A"
1091.8217
1.4361
26
A'
1092.2350
2.4365
27
A"
1117.3765
17.7803
28
A'
1174.9414
3.6756
29
A"
1210.8335
3.1531
30
A"
1255.8029
0.1518
31
A'
1269.8556
1.0530
32
A'
1283.9849
7.1687
33
A"
1335.1739
0.4986
34
A'
1335.5590
7.3064
35
A'
1345.7199
1.4025
36
A"
1351.1256
0.1065
37
A'
1374.7952
30.2680
38
A"
1381.6880
1.8779
39
A'
1402.4427
10.7820
40
A'
1414.1189
1.0512
41
A"
1419.0260
1.6829
42
A"
1483.2743
0.1211
43
A"
1489.7835
11.3189
44
A'
1490.2039
8.2928
45
A"
1491.9346
8.8894
46
A'
1494.9512
25.4629
47
A'
1506.7856
3.1994
48
A'
1665.6665
197.6638
49
A'
2988.9451
12.5560
50
A"
3013.4453
20.3927
51
A'
3016.0220
20.4994
52
A'
3021.8549
112.8696
53
A"
3032.5155
10.1753
54
A'
3036.8708
33.0536
55
A"
3070.5392
61.9855
56
A'
3071.5452
0.0598
57
A'
3076.2386
12.2455
58
A"
3078.6414
4.5250
59
A'
3078.7230
119.0548
60
A"
3083.2188
51.9301
61
A'
3120.8781
23.4559
62
A'
3642.5052
226.0560
63
A"
3715.2619
305.0428
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.