WebMO Job Summary
485844: F3P, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
F
3
P
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-640.956439534 Hartree
ZPE
0.008484 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-640.943887 Hartree
Enthalpy
-640.942943 Hartree
Free Energy
-640.974149 Hartree
C
v
12.186 cal/mol-K
Entropy
65.678 cal/mol-K
Dipole Moment
1.1340 Debye
Server
batch (498875)
CPU time
44.5 sec
Geometry Sequence Energies
Step
Energy
0
-640.885829128
1
-640.929711144
2
-640.955301323
3
-640.956277558
4
-640.956426319
5
-640.956439534
6
-640.956439534
7
-640.956439534
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.50673
0.25039756003
b
7.50673
0.25039756003
c
4.60888
0.15373568871
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
316.4096
4.3152
2
E
316.4110
4.3158
3
A1
454.0278
25.7983
4
E
875.3491
160.6317
5
E
875.3540
160.6422
6
A1
886.6170
119.5115
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN