WebMO Job Summary
254273: ON, 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)
Symmetry
C*V
Basis
6-31G(d)
UB3LYP Energy
-129.888156204 Hartree
ZPE
0.004536 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-129.881259 Hartree
Enthalpy
-129.880315 Hartree
Free Energy
-129.903626 Hartree
C
v
4.980 cal/mol-K
Entropy
49.062 cal/mol-K
Dipole Moment
0.0887 Debye
Server
batch (259620)
CPU time
56.7 sec
Geometry Sequence Energies
Step
Energy
0
-129.888118716
1
-129.888155529
2
-129.888156204
3
-129.888156204
4
-129.888156204
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
50.4146771
1.68165261516
c
50.4146771
1.68165261516
Partial Charges
Atom
Symbol
Charge
1
N
0.111868
2
O
-0.111868
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
1991.0610
31.4375
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE"