WebMO Job Summary
402075: C2H2O2 342 glyoxal in 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 SCRF=(PCM,Solvent=Methanol) Geom=Conne
Stoichiometry
C
2
H
2
O
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-227.906233317 Hartree
ZPE
0.036849 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-227.865121 Hartree
Enthalpy
-227.864177 Hartree
Free Energy
-227.895170 Hartree
C
v
12.190 cal/mol-K
Entropy
65.232 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413245)
CPU time
91.6 sec
Geometry Sequence Energies
Step
Energy
0
-227.906198142
1
-227.906230088
2
-227.906233317
3
-227.906233317
4
-227.906233317
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.64409
1.85608705340
b
4.79187
0.15983957809
c
4.41193
0.14716614385
Partial Charges
Atom
Symbol
Charge
1
C
0.223821
2
C
0.223821
3
O
-0.362368
4
H
0.138547
5
O
-0.362368
6
H
0.138547
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
113.6499
52.0631
2
BU
332.8243
79.5646
3
AG
548.8370
0.0000
4
AU
811.3747
3.0096
5
AG
1062.8930
0.0000
6
BG
1081.4342
0.0000
7
BU
1343.1000
11.5935
8
AG
1382.2884
0.0000
9
BU
1772.9602
382.9320
10
AG
1784.6430
0.0000
11
BU
2967.1136
149.6481
12
AG
2973.5240
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT