WebMO Job Summary
2882: NNO s t ang180 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
-183.680121661 Hartree
ZPE
0.012311 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-183.665208 Hartree
Enthalpy
-183.664264 Hartree
Free Energy
-183.689048 Hartree
C
v
6.778 cal/mol-K
Entropy
52.162 cal/mol-K
Dipole Moment
0.7011 Debye
Server
pauling.cs.moravian.edu (15965)
CPU time
21.2 sec
Geometry Sequence Energies
Step
Energy
0
-183.522044425
1
-183.613694760
2
-183.642073074
3
-183.674793700
4
-183.674903699
5
-183.674813188
6
-183.675127277
7
-183.677741562
8
-183.680091945
9
-183.680121661
10
-183.680121661
11
-183.680121661
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
13.0827406
0.43639325310
c
13.0827406
0.43639325310
Partial Charges
Atom
Symbol
Charge
1
N
0.664776
2
N
-0.079131
3
O
-0.585645
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
689.0559
19.6134(0.6536)
2
PI
689.0559
19.6134(0.6536)
3
SG
1392.9011
164.9039(5.6715)
4
SG
2632.8550
489.9024(33.6142)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW