WebMO Job Summary
265024: CO3(-2) D3h, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CO
3
(2-)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-263.586876453 Hartree
ZPE
0.013948 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-263.569734 Hartree
Enthalpy
-263.568790 Hartree
Free Energy
-263.596818 Hartree
C
v
8.831 cal/mol-K
Entropy
58.989 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (272898)
CPU time
10.9 sec
Geometry Sequence Energies
Step
Energy
0
-263.585355526
1
-263.586876453
2
-263.586876453
3
-263.586876453
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.21112
0.40731911942
b
12.21112
0.40731911942
c
6.10556
0.20365955971
Partial Charges
Atom
Symbol
Charge
1
C
0.468412
2
O
-0.822804
3
O
-0.822804
4
O
-0.822804
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
664.9367
0.3602
2
E'
664.9427
0.3599
3
A2"
876.2265
26.6904
4
A1'
1013.5333
0.0000
5
E'
1451.4947
592.7007
6
E'
1451.5011
592.5593
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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