WebMO Job Summary
411507: O3 cyclic ozone (trioxirane) D3h, 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
3
Symmetry
D3H
Basis
6-311+G(2d,p)
RB3LYP Energy
-225.440199846 Hartree
ZPE
0.006615 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-225.430605 Hartree
Enthalpy
-225.429661 Hartree
Free Energy
-225.455783 Hartree
C
v
7.308 cal/mol-K
Entropy
54.979 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (413076)
CPU time
39.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-225.439130945
1
-225.440120003
2
-225.440199846
3
-225.440199846
4
-225.440199846
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.76361
1.02616357347
b
30.76361
1.02616357347
c
15.38180
0.51308161995
Partial Charges
Atom
Symbol
Charge
1
O
-0.000000
2
O
-0.000000
3
O
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
?A
849.6591
3.0183
2
?A
849.6591
3.0185
3
?B
1204.5083
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.