WebMO Job Summary
556910: C6H10O cyclohexanone in water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
6
H
10
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-309.897095173 Hartree
ZPE
0.151604 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.739039 Hartree
Enthalpy
-309.738094 Hartree
Free Energy
-309.775869 Hartree
C
v
24.697 cal/mol-K
Entropy
79.503 cal/mol-K
Dipole Moment
3.9053 Debye
Server
batch (569973)
CPU time
1671.3 sec
Geometry Sequence Energies
Step
Energy
0
-309.894206398
1
-309.896872761
2
-309.896379918
3
-309.897091269
4
-309.897094030
5
-309.897094759
6
-309.897095087
7
-309.897095173
8
-309.897095173
9
-309.897095173
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.19795
0.14002853934
b
2.46814
0.08232828859
c
1.72843
0.05765421891
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
94.2411
4.3086
2
A"
185.1869
1.5308
3
A'
307.9303
0.2998
4
A'
408.4145
1.9928
5
A"
416.4378
4.3469
6
A'
484.9331
0.6367
7
A"
490.8535
17.2706
8
A'
658.6686
3.8725
9
A'
756.8985
5.9083
10
A"
768.8160
6.7190
11
A'
846.9541
0.3015
12
A'
881.8449
7.1577
13
A"
902.8647
5.5780
14
A"
924.6353
6.4098
15
A'
1005.4219
1.4325
16
A'
1029.8431
5.4859
17
A"
1073.1386
11.6019
18
A"
1082.9422
0.1895
19
A"
1142.6918
33.3762
20
A'
1147.7376
1.2900
21
A"
1249.6199
48.6075
22
A'
1261.3130
2.0508
23
A'
1280.6332
0.4948
24
A"
1299.1933
1.2046
25
A"
1351.4687
17.3789
26
A'
1358.4644
5.9601
27
A"
1382.1701
14.9565
28
A'
1395.5899
13.0534
29
A"
1397.7667
1.0158
30
A"
1482.9301
9.4531
31
A'
1492.8301
9.2194
32
A'
1512.4637
8.8726
33
A"
1514.7520
5.3332
34
A'
1528.2739
1.2092
35
A'
1786.3515
330.3365
36
A"
3023.5790
4.0721
37
A'
3028.8375
29.4508
38
A'
3030.0588
14.7326
39
A"
3038.5005
27.8249
40
A'
3040.9226
80.1947
41
A'
3080.9412
80.0223
42
A"
3085.8957
62.0824
43
A'
3089.0800
83.6531
44
A"
3111.4740
44.0503
45
A'
3113.0333
36.8279
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774