WebMO Job Summary
110080: F4S opt, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
F
4
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-797.459521458 Hartree
ZPE
0.011502 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-797.443117 Hartree
Enthalpy
-797.442172 Hartree
Free Energy
-797.475960 Hartree
C
v
16.182 cal/mol-K
Entropy
71.112 cal/mol-K
Dipole Moment
0.8844 Debye
Server
batch (112145)
CPU time
120.3 sec
Geometry Sequence Energies
Step
Energy
0
-797.419697918
1
-797.444532302
2
-797.457734429
3
-797.459384041
4
-797.459521458
5
-797.459521458
6
-797.459521458
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.30812
0.21041623402
b
3.95807
0.13202700383
c
3.08227
0.10281346037
Partial Charges
Atom
Symbol
Charge
1
S
1.319685
2
F
-0.278292
3
F
-0.381550
4
F
-0.381550
5
F
-0.278292
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
188.8537
0.5069
2
B2
330.3560
9.8420
3
A2
435.4531
0.0000
4
A1
487.0193
20.6322
5
B1
495.7706
1.9589
6
A1
584.1988
2.6161
7
B1
806.8280
509.1130
8
B2
852.5203
149.5936
9
A1
867.7730
100.8479
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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