WebMO Job Summary
254256: O2N(-1) nitrite, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
NO
2
(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-205.120386198 Hartree
ZPE
0.007995 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-205.109460 Hartree
Enthalpy
-205.108516 Hartree
Free Energy
-205.136090 Hartree
C
v
6.868 cal/mol-K
Entropy
58.034 cal/mol-K
Dipole Moment
0.2631 Debye
Server
batch (259603)
CPU time
92.3 sec
Geometry Sequence Energies
Step
Energy
0
-205.093639552
1
-205.114669679
2
-205.116191514
3
-205.120188598
4
-205.120370096
5
-205.120386198
6
-205.120386198
7
-205.120386198
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
113.28288
3.77871013686
b
13.63354
0.45476594344
c
12.16901
0.40591448101
Partial Charges
Atom
Symbol
Charge
1
N
0.086488
2
O
-0.542969
3
O
-0.543519
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
792.8589
6.9766
2
A'
1339.0864
414.4289
3
A'
1377.6539
17.8774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie