WebMO Job Summary
406738: FCl, 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
ClF
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-560.018693451 Hartree
ZPE
0.001718 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-560.014522 Hartree
Enthalpy
-560.013578 Hartree
Free Energy
-560.038340 Hartree
C
v
5.697 cal/mol-K
Entropy
52.115 cal/mol-K
Dipole Moment
1.0681 Debye
Server
class (408308)
CPU time
12.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-560.017787263
1
-560.018595497
2
-560.018693451
3
-560.018693451
4
-560.018693451
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
14.8172669
0.49425082268
c
14.8172669
0.49425082268
Partial Charges
Atom
Symbol
Charge
1
Cl
0.130687
2
F
-0.130687
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
754.0173
28.3591
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE