WebMO Job Summary
377249: O2 Triplet, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
O
2
(3)
Symmetry
D*H
Basis
6-31G(d)
PUHF Energy
-149.61707845 Hartree
UHF Energy
-149.606598761 Hartree
MP2 Energy
-149.94973183552 Hartree
ZPE
0.003211 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-149.944154 Hartree
Enthalpy
-149.943209 Hartree
Free Energy
-149.966550 Hartree
C
v
5.071 cal/mol-K
Entropy
49.125 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (388067)
CPU time
9.9 sec
Geometry Sequence Energies
Step
Energy
0
-149.614664775
1
-149.609442876
2
-149.606598761
3
-149.606598761
4
-149.606598761
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
40.6524503
1.35601978019
c
40.6524503
1.35601978019
Partial Charges
Atom
Symbol
Charge
1
O
0.000000
2
O
0.000000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
1409.3323
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN