WebMO Job Summary
385698: F2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
F
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-199.578138048 Hartree
ZPE
0.002348 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-199.573397 Hartree
Enthalpy
-199.572453 Hartree
Free Energy
-199.595412 Hartree
C
v
5.313 cal/mol-K
Entropy
48.322 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387281)
CPU time
85.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-199.577112817
1
-199.578113115
2
-199.578138048
3
-199.578138048
4
-199.578138048
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
27.1599725
0.90595916526
c
27.1599725
0.90595916526
Partial Charges
Atom
Symbol
Charge
1
F
-0.000000
2
F
-0.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
1030.4715
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI