WebMO Job Summary
199101: C2H4O2 (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
-229.177542197 Hartree
ZPE
0.061239 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.111719 Hartree
Enthalpy
-229.110775 Hartree
Free Energy
-229.143547 Hartree
C
v
14.369 cal/mol-K
Entropy
68.974 cal/mol-K
Dipole Moment
2.2995 Debye
Server
class (200169)
CPU time
215.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.177421855
1
-229.177523329
2
-229.177540985
3
-229.177542197
4
-229.177542197
5
-229.177542197
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.37628
0.37947185449
b
9.46186
0.31561367698
c
5.33585
0.17798479774
Partial Charges
Atom
Symbol
Charge
1
C
-0.384103
2
C
0.535812
3
O
-0.410293
4
H
0.323500
5
O
-0.535240
6
H
0.149915
7
H
0.160205
8
H
0.160205
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
67.3044
0.3691
2
A'
431.3634
7.0555
3
A"
544.0009
60.2203
4
A'
583.3671
57.5625
5
A"
647.5906
118.5121
6
A'
863.6980
6.3613
7
A'
999.4475
121.1595
8
A"
1067.3184
13.5386
9
A'
1194.9517
333.3406
10
A'
1337.0290
55.4556
11
A'
1405.0431
68.9023
12
A'
1459.4543
31.3083
13
A"
1465.4705
14.1126
14
A'
1756.9371
599.1832
15
A'
3052.5530
0.7845
16
A"
3110.1440
3.2243
17
A'
3159.0333
7.8589
18
A'
3735.9022
109.8477
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859