WebMO Job Summary
262331: C2H2O2 glyoxal C2h (MeOH), 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
2
H
2
O
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-227.899575172 Hartree
ZPE
0.036778 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-227.858560 Hartree
Enthalpy
-227.857616 Hartree
Free Energy
-227.888512 Hartree
C
v
12.170 cal/mol-K
Entropy
65.026 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (263276)
CPU time
134 sec
Geometry Sequence Energies
Step
Energy (au)
0
-227.899575172
1
-227.899575172
2
-227.899575172
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.94546
1.86613967453
b
4.79207
0.15984624937
c
4.41398
0.14723452449
Partial Charges
Atom
Symbol
Charge
1
C
0.191772
2
C
0.191772
3
O
-0.310824
4
H
0.119052
5
O
-0.310824
6
H
0.119052
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
123.7117
35.1344
2
BU
340.2339
52.2486
3
AG
549.8795
0.0000
4
AU
811.4546
2.0309
5
AG
1063.6090
0.0000
6
BG
1076.3240
0.0000
7
BU
1336.5481
7.4059
8
AG
1376.2720
0.0000
9
BU
1793.5288
214.0976
10
AG
1794.5369
0.0000
11
BU
2936.9246
124.4111
12
AG
2940.7405
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700)