WebMO Job Summary
2308: HNC IK, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ
Stoichiometry
CHN
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-92.8553280814 Hartree
ZPE
0.017053 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-92.835524 Hartree
Enthalpy
-92.834580 Hartree
Free Energy
-92.857696 Hartree
C
v
7.289 cal/mol-K
Entropy
48.651 cal/mol-K
Dipole Moment
2.8321 Debye
Server
pauling.cs.moravian.edu (3779)
CPU time
13.9 sec
Geometry Sequence Energies
Step
Energy
0
-92.6777359688
1
-92.8262887231
2
-92.8528016619
3
-92.8550607836
4
-92.8552602927
5
-92.8553274522
6
-92.8553280814
7
-92.8553280814
8
-92.8553280814
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
46.6036915
1.55453181881
c
46.6036915
1.55453181881
Partial Charges
Atom
Symbol
Charge
1
N
-0.582081
2
C
0.152341
3
H
0.429740
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
541.4167
194.7302(0.4492)
2
PI
541.4167
194.7302(0.4492)
3
SG
2308.9009
81.5987(30.0501)
4
SG
4093.6175
338.2752(28.4793)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE