WebMO Job Summary
199112: C2H4O2 acetic acid enol (H2O), 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.133425087 Hartree
ZPE
0.060240 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.068395 Hartree
Enthalpy
-229.067451 Hartree
Free Energy
-229.100036 Hartree
C
v
16.009 cal/mol-K
Entropy
68.581 cal/mol-K
Dipole Moment
2.2559 Debye
Server
class (200180)
CPU time
197.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.133353979
1
-229.133411652
2
-229.133423813
3
-229.133425087
4
-229.133425087
5
-229.133425087
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.01758
0.36750691040
b
10.17487
0.33939713053
c
5.28974
0.17644673369
Partial Charges
Atom
Symbol
Charge
1
C
0.403134
2
C
-0.322662
3
H
0.107381
4
H
0.108649
5
O
-0.466871
6
H
0.313726
7
O
-0.471309
8
H
0.327952
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
140.6377
299.1911
2
A"
360.3147
24.1618
3
A'
460.6068
5.9500
4
A'
531.1787
34.8339
5
A"
653.4010
36.8318
6
A"
684.6986
24.2613
7
A"
732.0858
122.1301
8
A'
929.2046
98.2430
9
A'
975.3215
50.4032
10
A'
1171.5893
277.1143
11
A'
1231.1236
145.8646
12
A'
1386.5713
255.5727
13
A'
1442.5209
12.6780
14
A'
1710.6229
626.6243
15
A'
3173.3044
3.8640
16
A'
3265.5740
2.5849
17
A'
3790.9010
177.2852
18
A'
3802.5926
126.7572
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE