WebMO Job Summary
262291: C2H2O2 glyoxal C2h, 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 (263236)
CPU time
246 sec
Geometry Sequence Energies
Step
Energy (au)
0
-227.884900783
1
-227.898541115
2
-227.899510778
3
-227.899573583
4
-227.899575172
5
-227.899575172
6
-227.899575172
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.94553
1.86614200948
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
-0.310823
4
H
0.119051
5
O
-0.310823
6
H
0.119051
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
123.7086
35.1343
2
BU
340.2327
52.2486
3
AG
549.8793
0.0000
4
AU
811.4543
2.0309
5
AG
1063.6089
0.0000
6
BG
1076.3241
0.0000
7
BU
1336.5486
7.4059
8
AG
1376.2725
0.0000
9
BU
1793.5310
214.0978
10
AG
1794.5391
0.0000
11
BU
2936.9236
124.4121
12
AG
2940.7395
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)