WebMO Job Summary
193530: O3N(-1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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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
-280.335878838 Hartree
ZPE
0.014271 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.318448 Hartree
Enthalpy
-280.317504 Hartree
Free Energy
-280.345423 Hartree
C
v
8.655 cal/mol-K
Entropy
58.760 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (195877)
CPU time
41.8 sec
Geometry Sequence Energies
Step
Energy
0
-280.335878838
1
-280.335878838
2
-280.335878838
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.17578
0.43949671342
b
13.17578
0.43949671342
c
6.58789
0.21974835671
Partial Charges
Atom
Symbol
Charge
1
N
0.660508
2
O
-0.553503
3
O
-0.553503
4
O
-0.553503
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
706.1241
1.1096
2
E'
706.1285
1.1089
3
A2"
838.0083
23.2671
4
A1'
1076.0619
0.0000
5
E'
1468.9962
445.5675
6
E'
1469.0188
445.4643
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.