WebMO Job Summary
557301: C7H15O(+1) trans (1S,2S) protonated 2-methylcyclohexanol iso1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-350.92997836 Hartree
ZPE
0.214471 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.706677 Hartree
Enthalpy
-350.705733 Hartree
Free Energy
-350.748117 Hartree
C
v
34.903 cal/mol-K
Entropy
89.204 cal/mol-K
Dipole Moment
7.7072 Debye
Server
batch (570364)
CPU time
18853.7 sec
Geometry Sequence Energies
Step
Energy
0
-350.918745002
1
-350.927893652
2
-350.929333031
3
-350.929816206
4
-350.929926435
5
-350.929954588
6
-350.929965762
7
-350.929971657
8
-350.929976996
9
-350.929978424
10
-350.929978360
11
-350.929978360
12
-350.929978360
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.60504
0.08689478106
b
1.84694
0.06160728700
c
1.17585
0.03922213413
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
112.0577
4.2924
2
A
182.1981
0.9461
3
A
191.3693
77.6964
4
A
215.5169
0.2512
5
A
266.8564
8.1883
6
A
319.7462
0.2313
7
A
338.7449
4.0546
8
A
344.4154
2.2021
9
A
409.0599
16.5921
10
A
436.7685
1.8187
11
A
480.5044
3.2895
12
A
544.3536
21.5701
13
A
684.7914
301.1633
14
A
770.8820
129.2917
15
A
790.8142
81.1825
16
A
832.3176
2.7595
17
A
861.9145
4.2143
18
A
866.3134
26.9897
19
A
918.4767
6.4019
20
A
949.7915
20.6561
21
A
978.7431
7.0580
22
A
991.7236
11.5274
23
A
1000.8921
5.9119
24
A
1067.7863
3.8242
25
A
1072.7082
8.4007
26
A
1094.2454
1.5398
27
A
1114.9894
3.6178
28
A
1182.1060
4.9120
29
A
1186.0657
3.5923
30
A
1242.1523
2.9710
31
A
1280.4606
2.2593
32
A
1289.4223
2.0379
33
A
1327.6897
0.8148
34
A
1348.4577
3.2413
35
A
1356.3286
8.1026
36
A
1364.0969
0.6006
37
A
1375.0879
10.6898
38
A
1377.7791
2.4998
39
A
1391.2143
5.1884
40
A
1414.0913
2.7865
41
A
1425.4435
3.6341
42
A
1484.1526
7.4787
43
A
1487.4438
8.0028
44
A
1493.1057
10.7873
45
A
1493.9557
11.3655
46
A
1496.7244
22.7014
47
A
1505.9495
4.0897
48
A
1667.6945
170.0770
49
A
3000.6914
6.2056
50
A
3013.4723
17.0133
51
A
3020.3894
47.9147
52
A
3025.2969
31.8333
53
A
3032.3307
48.6743
54
A
3032.9147
32.5132
55
A
3066.1560
62.7889
56
A
3071.1868
43.3895
57
A
3079.0923
47.0495
58
A
3084.2652
25.9727
59
A
3094.5843
42.8457
60
A
3105.8829
30.3595
61
A
3122.0974
18.7534
62
A
3647.1285
228.8322
63
A
3719.1222
310.2043
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.