WebMO Job Summary
220011: O3N(-1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
NO
3
(1-)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-280.335878897 Hartree
ZPE
0.014276 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.318443 Hartree
Enthalpy
-280.317499 Hartree
Free Energy
-280.345417 Hartree
C
v
8.653 cal/mol-K
Entropy
58.759 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (222412)
CPU time
11.4 sec
Geometry Sequence Energies
Step
Energy
0
-280.335728716
1
-280.335877226
2
-280.335878897
3
-280.335878897
4
-280.335878897
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.17841
0.43958444078
b
13.17841
0.43958444078
c
6.58920
0.21979205361
Partial Charges
Atom
Symbol
Charge
1
N
0.660639
2
O
-0.553546
3
O
-0.553546
4
O
-0.553546
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
706.2676
1.1202
2
E'
706.2720
1.1195
3
A2"
837.9716
23.2778
4
A1'
1076.5726
0.0000
5
E'
1469.7162
445.7353
6
E'
1469.7388
445.6321
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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