WebMO Job Summary
262297: C2H2O2 glyoxal C2, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
C
2
H
2
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-227.89011173 Hartree
ZPE
0.035826 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-227.850597 Hartree
Enthalpy
-227.849652 Hartree
Free Energy
-227.879505 Hartree
C
v
10.639 cal/mol-K
Entropy
62.829 cal/mol-K
Dipole Moment
3.0516 Debye
Server
class (263242)
CPU time
266 sec
Geometry Sequence Energies
Step
Energy (au)
0
-227.890112338
1
-227.890089096
2
-227.890112072
3
-227.890111809
4
-227.890111730
5
-227.890111730
6
-227.890111730
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
31.93925
1.06537870276
b
5.39442
0.17993848264
c
4.97958
0.16610090972
Partial Charges
Atom
Symbol
Charge
1
O
-0.297038
2
C
0.195126
3
C
0.195126
4
O
-0.297038
5
H
0.101912
6
H
0.101912
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-158.1496
7.0214
2
A
293.5080
4.5091
3
B
454.2350
35.5407
4
A
778.3576
3.3658
5
B
1001.4862
19.6762
6
A
1068.1614
2.4636
7
B
1382.3438
4.4924
8
A
1400.4088
4.7616
9
B
1799.2755
150.0396
10
A
1803.4832
105.9396
11
B
2861.9020
77.9612
12
A
2882.6839
92.5428
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.