WebMO Job Summary
254274: N2, 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
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-109.524129072 Hartree
ZPE
0.005599 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-109.516170 Hartree
Enthalpy
-109.515226 Hartree
Free Energy
-109.536980 Hartree
C
v
4.970 cal/mol-K
Entropy
45.786 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259621)
CPU time
52.5 sec
Geometry Sequence Energies
Step
Energy
0
-109.513913721
1
-109.524117478
2
-109.524129072
3
-109.524129072
4
-109.524129072
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
59.0606699
1.97005189170
c
59.0606699
1.97005189170
Partial Charges
Atom
Symbol
Charge
1
N
0.000000
2
N
0.000000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
2457.5766
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER