WebMO Job Summary
375270: HNC, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CHN
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-92.8525900786 Hartree
MP2 Energy
-93.125542321074 Hartree
ZPE
0.015722 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.107019 Hartree
Enthalpy
-93.106075 Hartree
Free Energy
-93.129319 Hartree
C
v
7.454 cal/mol-K
Entropy
48.922 cal/mol-K
Dipole Moment
2.7296 Debye
Server
batch (386039)
CPU time
10.5 sec
Geometry Sequence Energies
Step
Energy
0
-92.8478952595
1
-92.8526954842
2
-92.8525900786
3
-92.8525900786
4
-92.8525900786
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
44.1902599
1.47402840601
c
44.1902599
1.47402840601
Partial Charges
Atom
Symbol
Charge
1
N
-0.618434
2
C
0.181149
3
H
0.437285
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
505.4722
164.7121
2
PI
505.4722
164.7121
3
SG
2040.3577
18.8186
4
SG
3849.8961
225.8436
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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