WebMO Job Summary
200514: Acetone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
6
O
Symmetry
C2V
Basis
6-31G(d)
RHF Energy
-191.959714453 Hartree
MP2 Energy
-192.52390492991 Hartree
ZPE
0.085937 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-192.432662 Hartree
Enthalpy
-192.431718 Hartree
Free Energy
-192.465403 Hartree
C
v
16.474 cal/mol-K
Entropy
70.897 cal/mol-K
Dipole Moment
3.3228 Debye
Server
batch (202903)
CPU time
48.1 sec
Geometry Sequence Energies
Step
Energy
0
-191.957895242
1
-191.959901683
2
-191.959815430
3
-191.959714453
4
-191.959714453
5
-191.959714453
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.03321
0.33467186156
b
8.52972
0.28452083341
c
4.88973
0.16310383632
Partial Charges
Atom
Symbol
Charge
1
C
-0.574497
2
C
0.530320
3
C
-0.574497
4
H
0.210674
5
H
0.183746
6
H
0.183746
7
O
-0.537658
8
H
0.183746
9
H
0.183746
10
H
0.210674
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
64.0908
0.0000
2
B1
142.8595
0.0267
3
A1
384.7912
0.9984
4
B1
491.4517
0.3346
5
B2
537.3195
15.2111
6
A1
814.7191
0.7902
7
A2
922.5268
0.0000
8
B2
927.7014
3.6338
9
A1
1115.0539
0.1134
10
B1
1155.7373
2.9763
11
B2
1285.9241
60.9980
12
A1
1442.8699
14.0843
13
B2
1447.9983
67.4644
14
B2
1528.2535
0.5970
15
A2
1528.3641
0.0000
16
A1
1534.2374
24.9605
17
B1
1548.8785
22.2611
18
A1
1792.2156
89.7403
19
B2
3103.9866
1.1021
20
A1
3108.7019
4.6764
21
A2
3183.7945
0.0000
22
B1
3189.4866
14.5587
23
B2
3235.2183
6.9621
24
A1
3235.9618
4.9926
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL