WebMO Job Summary
395570: O3N(-1) D3h, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
NO
3
(1-)
Symmetry
D3H
Basis
6-311+G(2d,p)
RB3LYP Energy
-280.464264382 Hartree
ZPE
0.013807 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.447290 Hartree
Enthalpy
-280.446346 Hartree
Free Energy
-280.474265 Hartree
C
v
8.735 cal/mol-K
Entropy
58.760 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (397143)
CPU time
97 sec
Geometry Sequence Energies
Step
Energy (au)
0
-280.464264382
1
-280.464264382
2
-280.464264382
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.26792
0.44257017300
b
13.26792
0.44257017300
c
6.63396
0.22128508650
Partial Charges
Atom
Symbol
Charge
1
N
0.109746
2
O
-0.369915
3
O
-0.369915
4
O
-0.369915
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E'
703.3408
0.1973
2
E'
703.3408
0.1974
3
A2"
842.2876
8.2927
4
A1'
1063.2905
0.0000
5
E'
1374.0967
578.8888
6
E'
1374.1162
578.9037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)