WebMO Job Summary
193470: ON2 nitrous oxide, 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
N
2
O
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-184.660273716 Hartree
ZPE
0.011220 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-184.646369 Hartree
Enthalpy
-184.645425 Hartree
Free Energy
-184.670373 Hartree
C
v
7.143 cal/mol-K
Entropy
52.508 cal/mol-K
Dipole Moment
0.0152 Debye
Server
batch (195817)
CPU time
67.3 sec
Geometry Sequence Energies
Step
Energy
0
-184.620861012
1
-184.660130262
2
-184.660272354
3
-184.660273716
4
-184.660273716
5
-184.660273716
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.4686512
0.41590943559
c
12.4686512
0.41590943559
Partial Charges
Atom
Symbol
Charge
1
N
0.617905
2
O
-0.499039
3
N
-0.118865
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
604.5824
8.9919
2
PI
604.5824
8.9919
3
SG
1344.1388
49.7545
4
SG
2371.6660
309.6077
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.