WebMO Job Summary
30849: HF, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
FH
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-100.420171822 Hartree
ZPE
0.009059 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-100.408752 Hartree
Enthalpy
-100.407808 Hartree
Free Energy
-100.427543 Hartree
C
v
4.968 cal/mol-K
Entropy
41.535 cal/mol-K
Dipole Moment
1.8593 Debye
Server
batch (31067)
CPU time
5.4 sec
Geometry Sequence Energies
Step
Energy
0
-100.411128346
1
-100.420112991
2
-100.420171822
3
-100.420171822
4
-100.420171822
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
605.7368378
20.20520602289
c
605.7368378
20.20520602289
Partial Charges
Atom
Symbol
Charge
1
H
0.465018
2
F
-0.465018
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
3976.3911
62.1925
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE