WebMO Job Summary
324166: Cyclohexanol, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-311.090230485 Hartree
ZPE
0.175373 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-310.908021 Hartree
Enthalpy
-310.907077 Hartree
Free Energy
-310.945188 Hartree
C
v
27.083 cal/mol-K
Entropy
80.211 cal/mol-K
Dipole Moment
1.5600 Debye
Server
batch (331919)
CPU time
674.4 sec
Geometry Sequence Energies
Step
Energy
0
-311.085848841
1
-311.090056744
2
-311.090176674
3
-311.090202070
4
-311.090225158
5
-311.090229465
6
-311.090230485
7
-311.090230485
8
-311.090230485
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.26859
0.14238483611
b
2.21787
0.07398017998
c
1.59955
0.05335524485
Partial Charges
Atom
Symbol
Charge
1
C
0.152897
2
C
-0.262752
3
C
-0.267000
4
C
-0.255335
5
C
-0.264089
6
C
-0.282731
7
H
0.139502
8
H
0.117185
9
H
0.129088
10
H
0.134058
11
H
0.131014
12
H
0.130903
13
H
0.128762
14
H
0.134808
15
H
0.142100
16
H
0.138551
17
O
-0.633791
18
H
0.384434
19
H
0.102397
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
161.6021
0.9308
2
A
230.4670
1.4333
3
A
298.2270
108.0060
4
A
334.3177
2.0789
5
A
343.6237
13.9378
6
A
405.5821
0.4073
7
A
455.5866
1.5326
8
A
475.9138
5.3928
9
A
558.1618
5.4361
10
A
799.1550
0.8344
11
A
801.9158
0.5734
12
A
855.3923
1.4762
13
A
901.1382
6.2301
14
A
903.7521
6.2976
15
A
941.5314
0.9289
16
A
990.2336
16.1905
17
A
1039.7863
5.2483
18
A
1058.8144
10.9031
19
A
1088.5069
5.1724
20
A
1098.2475
7.3509
21
A
1110.1875
66.8486
22
A
1165.8449
10.1313
23
A
1192.5147
5.1248
24
A
1266.9433
28.5370
25
A
1290.6762
3.9183
26
A
1297.6725
2.8051
27
A
1311.9356
14.6456
28
A
1355.1264
3.1904
29
A
1366.8168
0.9409
30
A
1384.0655
0.4313
31
A
1397.8989
0.8032
32
A
1401.2698
6.3945
33
A
1417.6043
20.1319
34
A
1457.9478
7.5439
35
A
1512.9878
0.2144
36
A
1516.9522
1.7490
37
A
1519.1950
3.6813
38
A
1523.9689
7.9468
39
A
1539.6941
1.6932
40
A
2951.9389
50.9506
41
A
3019.3763
42.0178
42
A
3023.3616
13.4351
43
A
3024.5182
20.3179
44
A
3029.3850
33.9444
45
A
3041.0106
21.2471
46
A
3063.3848
44.3564
47
A
3073.3260
57.2773
48
A
3075.5171
42.6704
49
A
3080.5166
69.0703
50
A
3091.0192
60.0496
51
A
3735.1973
5.9606
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.