WebMO Job Summary
377250: CO2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CO
2
Symmetry
D*H
Basis
6-31G(d)
RHF Energy
-187.628078845 Hartree
MP2 Energy
-188.1077474262 Hartree
ZPE
0.011511 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-188.093584 Hartree
Enthalpy
-188.092639 Hartree
Free Energy
-188.116974 Hartree
C
v
7.015 cal/mol-K
Entropy
51.216 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (388068)
CPU time
12.5 sec
Geometry Sequence Energies
Step
Energy
0
-187.631021763
1
-187.628366569
2
-187.628078845
3
-187.628078845
4
-187.628078845
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.3514650
0.37864411519
c
11.3514650
0.37864411519
Partial Charges
Atom
Symbol
Charge
1
C
0.918621
2
O
-0.459311
3
O
-0.459311
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
636.1081
25.5289
2
PIU
636.1081
25.5289
3
SGG
1333.0732
0.0000
4
SGU
2447.5640
452.8874
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU