WebMO Job Summary
556264: O2N(+1) nitronium, Optimize + Vib Freq - Gaussian
Raw Output
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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
D*H
Basis
6-31G(d)
RB3LYP Energy
-204.711827038 Hartree
ZPE
0.011739 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-204.697431 Hartree
Enthalpy
-204.696487 Hartree
Free Energy
-204.720809 Hartree
C
v
7.005 cal/mol-K
Entropy
51.190 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (569327)
CPU time
90.5 sec
Geometry Sequence Energies
Step
Energy
0
-204.657447729
1
-204.710625669
2
-204.711826396
3
-204.711827038
4
-204.711827038
5
-204.711827038
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.3917827
0.41334537842
c
12.3917827
0.41334537842
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
628.1637
9.2945
2
PIU
628.1637
9.2945
3
SGG
1448.2502
0.0000
4
SGU
2448.3653
324.2925
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT IT ALL - RICH, THIN, AND CHOCOLATE.