WebMO Job Summary
254275: O2, 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
O
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-150.257426611 Hartree
ZPE
0.003742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-150.251321 Hartree
Enthalpy
-150.250377 Hartree
Free Energy
-150.272629 Hartree
C
v
5.013 cal/mol-K
Entropy
46.832 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259622)
CPU time
62.9 sec
Geometry Sequence Energies
Step
Energy
0
-150.145825691
1
-150.199330040
2
-150.257418944
3
-150.257426611
4
-150.257426611
5
-150.257426611
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
42.7307260
1.42534359554
c
42.7307260
1.42534359554
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
1642.5969
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"