WebMO Job Summary
2463: NNO d d 180 graph, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
N
2
O
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-183.680121668 Hartree
ZPE
0.012312 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-183.665207 Hartree
Enthalpy
-183.664263 Hartree
Free Energy
-183.689047 Hartree
C
v
6.778 cal/mol-K
Entropy
52.162 cal/mol-K
Dipole Moment
0.7004 Debye
Server
pauling.cs.moravian.edu (11380)
CPU time
13.2 sec
Geometry Sequence Energies
Step
Energy
0
-183.652293092
1
-183.679532911
2
-183.680086115
3
-183.680121580
4
-183.680121668
5
-183.680121668
6
-183.680121668
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
13.0835560
0.43642045191
c
13.0835560
0.43642045191
Partial Charges
Atom
Symbol
Charge
1
N
0.664822
2
N
-0.079163
3
O
-0.585659
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
689.0431
19.6161(0.6538)
2
PI
689.0431
19.6161(0.6538)
3
SG
1393.3395
164.8607(5.6794)
4
SG
2632.9335
490.2116(33.5986)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE