WebMO Job Summary
514130: C3H6O Acetone, 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
3
H
6
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-193.155692879 Hartree
ZPE
0.084112 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-193.066196 Hartree
Enthalpy
-193.065252 Hartree
Free Energy
-193.099237 Hartree
C
v
16.758 cal/mol-K
Entropy
71.527 cal/mol-K
Dipole Moment
2.8154 Debye
Server
batch (527170)
CPU time
79.2 sec
Geometry Sequence Energies
Step
Energy
0
-193.154324629
1
-193.155676356
2
-193.155691798
3
-193.155692879
4
-193.155692879
5
-193.155692879
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.09121
0.33660653331
b
8.44993
0.28185932549
c
4.87668
0.16266853518
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
51.7975
0.0000
2
B1
137.9381
0.0985
3
A1
376.7728
1.2232
4
B1
486.9671
0.3655
5
B2
531.6416
14.6796
6
A1
786.2949
0.9242
7
B2
895.1010
6.6755
8
A2
897.2631
0.0000
9
A1
1095.7939
0.0015
10
B1
1131.0771
4.2356
11
B2
1245.4094
78.9444
12
A1
1411.2200
14.9208
13
B2
1413.1244
52.9492
14
B2
1490.5148
0.2793
15
A2
1495.0919
0.0000
16
A1
1499.0470
23.2967
17
B1
1516.3849
19.2254
18
A1
1823.7827
151.8413
19
B2
3044.2665
1.5167
20
A1
3051.2303
7.4666
21
A2
3100.5770
0.0000
22
B1
3107.8046
23.5816
23
B2
3165.4733
11.8068
24
A1
3166.2408
9.2546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS