WebMO Job Summary
390497: O2 triplet, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
O
2
(3)
Symmetry
D*H
Basis
6-311+G(2d,p)
UB3LYP Energy
-150.374656946 Hartree
ZPE
0.003711 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-150.368583 Hartree
Enthalpy
-150.367638 Hartree
Free Energy
-150.390915 Hartree
C
v
5.015 cal/mol-K
Entropy
48.990 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (392075)
CPU time
89.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-150.374609344
1
-150.374655078
2
-150.374656946
3
-150.374656946
4
-150.374656946
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
43.2817013
1.44372215328
c
43.2817013
1.44372215328
Partial Charges
Atom
Symbol
Charge
1
O
-0.000000
2
O
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
1628.9296
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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