WebMO Job Summary
385859: N2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
N
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-109.563480737 Hartree
ZPE
0.005547 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-109.555573 Hartree
Enthalpy
-109.554629 Hartree
Free Energy
-109.576359 Hartree
C
v
4.970 cal/mol-K
Entropy
45.735 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387442)
CPU time
84.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-109.562950304
1
-109.563471808
2
-109.563480737
3
-109.563480737
4
-109.563480737
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
60.5841517
2.02086977452
c
60.5841517
2.02086977452
Partial Charges
Atom
Symbol
Charge
1
N
-0.000000
2
N
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
2434.8361
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492