WebMO Job Summary
385094: C3H5O(-1) acetone enolate Cs, Optimize + Vib Freq - Gaussian
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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
-192.62460836 Hartree
ZPE
0.069809 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-192.550108 Hartree
Enthalpy
-192.549164 Hartree
Free Energy
-192.581477 Hartree
C
v
16.041 cal/mol-K
Entropy
68.009 cal/mol-K
Dipole Moment
3.2656 Debye
Server
class (386677)
CPU time
284.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-192.624608360
1
-192.624608360
2
-192.624608360
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.46399
0.34904113565
b
9.40061
0.31357059690
c
5.10842
0.17039854952
Partial Charges
Atom
Symbol
Charge
1
C
-0.333975
2
C
0.230570
3
C
-0.475267
4
H
0.015317
5
H
0.030258
6
O
-0.689762
7
H
0.080038
8
H
0.080038
9
H
0.062783
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
173.7712
0.1277
2
A'
423.6608
3.7974
3
A'
512.1672
9.5924
4
A"
516.7274
151.0665
5
A"
528.9040
1.8500
6
A"
699.9249
8.3265
7
A'
798.9211
12.1836
8
A'
970.5488
7.6916
9
A"
1029.9664
0.8203
10
A'
1046.3463
35.7624
11
A'
1287.5947
89.5140
12
A'
1346.8002
26.9284
13
A'
1447.5935
115.5106
14
A"
1462.1653
3.0081
15
A'
1474.0402
17.3233
16
A'
1573.1604
577.4836
17
A'
2983.3654
84.1851
18
A"
3035.4970
43.2702
19
A'
3046.8367
78.3370
20
A'
3103.1226
24.5517
21
A'
3181.4159
67.7881
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648