WebMO Job Summary
124510: Glyoxal, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
2
O
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-227.899579588 Hartree
ZPE
0.036785 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-227.858560 Hartree
Enthalpy
-227.857616 Hartree
Free Energy
-227.888503 Hartree
C
v
12.170 cal/mol-K
Entropy
65.007 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (126949)
CPU time
207 sec
Geometry Sequence Energies
Step
Energy
0
-227.894662059
1
-227.899041017
2
-227.899560678
3
-227.899578517
4
-227.899579588
5
-227.899579588
6
-227.899579588
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
55.92721
1.86553092006
b
4.79142
0.15982456770
c
4.41332
0.14721250926
Partial Charges
Atom
Symbol
Charge
1
C
0.191740
2
C
0.191740
3
O
-0.310822
4
H
0.119082
5
O
-0.310822
6
H
0.119082
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
125.0148
35.1563
2
BU
340.2764
52.2217
3
AG
549.5950
0.0000
4
AU
811.2059
2.0386
5
AG
1062.9559
0.0000
6
BG
1076.1542
0.0000
7
BU
1336.0264
7.4539
8
AG
1375.8152
0.0000
9
BU
1793.9400
214.2664
10
AG
1794.9237
0.0000
11
BU
2938.5176
124.3614
12
AG
2942.3475
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft