WebMO Job Summary
2883: NNO t s ang180 graph, Optimize + Vib Freq - Gaussian
Raw Output
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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
-183.680121671 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
52.163 cal/mol-K
Dipole Moment
0.7008 Debye
Server
pauling.cs.moravian.edu (16057)
CPU time
13.1 sec
Geometry Sequence Energies
Step
Energy
0
-183.659009167
1
-183.674206690
2
-183.680103336
3
-183.680121397
4
-183.680121671
5
-183.680121671
6
-183.680121671
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
13.0834668
0.43641747652
c
13.0834668
0.43641747652
Partial Charges
Atom
Symbol
Charge
1
N
0.664819
2
N
-0.079152
3
O
-0.585667
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
688.9816
19.6169(0.6536)
2
PI
688.9816
19.6169(0.6536)
3
SG
1393.1514
164.8908(5.6742)
4
SG
2633.1300
490.0325(33.6077)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.