WebMO Job Summary
385082: C3H5O(-1) acetone enolate, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
3
H
5
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-192.621620139 Hartree
ZPE
0.069222 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-192.548273 Hartree
Enthalpy
-192.547328 Hartree
Free Energy
-192.578566 Hartree
C
v
14.332 cal/mol-K
Entropy
65.745 cal/mol-K
Dipole Moment
3.3755 Debye
Server
class (386665)
CPU time
519.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-192.586291434
1
-192.614701645
2
-192.620968153
3
-192.621599594
4
-192.621618473
5
-192.621620139
6
-192.621620139
7
-192.621620139
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.40568
0.34709612341
b
9.36505
0.31238444297
c
5.08520
0.16962401369
Partial Charges
Atom
Symbol
Charge
1
C
-0.352533
2
C
0.225909
3
C
-0.475403
4
H
0.013115
5
H
0.030133
6
O
-0.687563
7
H
0.096289
8
H
0.075026
9
H
0.075026
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-190.5293
0.0401
2
A'
413.4578
4.0212
3
A"
490.0303
160.7240
4
A'
524.7929
8.4605
5
A"
539.6862
0.1716
6
A"
665.7397
6.3074
7
A'
788.0730
18.2734
8
A'
962.3718
14.3524
9
A"
1007.4314
0.6402
10
A'
1037.2959
38.5152
11
A'
1277.9789
106.3908
12
A'
1330.9981
25.1550
13
A'
1446.7178
112.5889
14
A'
1468.9826
28.0417
15
A"
1477.6557
5.0889
16
A'
1573.8978
580.3197
17
A'
2988.0026
66.8585
18
A"
3034.7437
45.0562
19
A'
3080.7384
40.5283
20
A'
3098.7597
20.3007
21
A'
3177.5869
67.6170
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA