WebMO Job Summary
567420: 5. NO2(+1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
NO
2
(1+)
Symmetry
D*H
Basis
CC-pVTZ
RM062X Energy
-204.714697489 Hartree
ZPE
0.012400 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-204.699702 Hartree
Enthalpy
-204.698757 Hartree
Free Energy
-204.722954 Hartree
C
v
6.721 cal/mol-K
Entropy
50.926 cal/mol-K
Dipole Moment
0.0000 Debye
Server
chem344 (2214089)
CPU time
71.5 sec
Geometry Sequence Energies
Step
Energy
0
-204.635162839
1
-204.707661972
2
-204.714686353
3
-204.714697489
4
-204.714697489
5
-204.714697489
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.9025156
0.43038159419
c
12.9025156
0.43038159419
Partial Charges
Atom
Symbol
Charge
1
N
0.673165
2
O
0.163418
3
O
0.163418
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
693.4798
13.5974
2
PIU
693.4798
13.5974
3
SGG
1527.9914
0.0000
4
SGU
2528.2000
537.3753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE