WebMO Job Summary
485848: C2O4(-2), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
O
4
(2-)
Symmetry
D2
Basis
6-31G(d)
RB3LYP Energy
-377.014662608 Hartree
ZPE
0.023516 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-376.985944 Hartree
Enthalpy
-376.985000 Hartree
Free Energy
-377.019387 Hartree
C
v
15.674 cal/mol-K
Entropy
72.374 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (498879)
CPU time
110.4 sec
Geometry Sequence Energies
Step
Energy
0
-377.007692048
1
-377.011154122
2
-377.012299362
3
-376.953734006
4
-377.014220932
5
-377.014234971
6
-377.012552256
7
-377.014459787
8
-377.014597951
9
-377.014662026
10
-377.014662608
11
-377.014662608
12
-377.014662608
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.14806
0.20507720711
b
2.88123
0.09610748780
c
2.88085
0.09609481237
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
57.8797
0.0000
2
B2
267.9235
3.7161
3
B3
267.9396
3.7197
4
A
397.9633
0.0000
5
B1
755.3294
72.2557
6
B3
827.4529
20.4626
7
B2
827.5154
20.4484
8
A
868.0021
0.0000
9
B1
1323.2246
385.2693
10
A
1471.8644
0.0000
11
B3
1628.6503
491.8683
12
B2
1628.6631
492.1429
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.