WebMO Job Summary
241141: CO2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CO
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-188.650639643 Hartree
ZPE
0.011657 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-188.636368 Hartree
Enthalpy
-188.635424 Hartree
Free Energy
-188.659673 Hartree
C
v
6.844 cal/mol-K
Entropy
51.037 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (242044)
CPU time
19.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-188.609835439
1
-188.650417439
2
-188.650639643
3
-188.650639643
4
-188.650639643
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.7354068
0.39145103510
c
11.7354068
0.39145103510
Partial Charges
Atom
Symbol
Charge
1
C
0.431797
2
O
-0.215898
3
O
-0.215898
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PIU
675.3747
29.1458
2
PIU
675.3747
29.1458
3
SGG
1364.8067
0.0000
4
SGU
2401.1880
678.3567
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER