WebMO Job Summary
456300: F4S, 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
-797.4595247 Hartree
ZPE
0.011502 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-797.443120 Hartree
Enthalpy
-797.442176 Hartree
Free Energy
-797.475962 Hartree
C
v
16.181 cal/mol-K
Entropy
71.108 cal/mol-K
Dipole Moment
0.8855 Debye
Server
batch (467489)
CPU time
114.1 sec
Geometry Sequence Energies
Step
Energy
0
-797.419653757
1
-797.444480263
2
-797.457740912
3
-797.459389872
4
-797.459524444
5
-797.459524700
6
-797.459524700
7
-797.459524700
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.30628
0.21035485823
b
3.96143
0.13213908136
c
3.08177
0.10279678217
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
189.0896
0.4973
2
B2
330.4437
9.8831
3
A2
435.2065
0.0000
4
A1
487.8885
20.4990
5
B1
495.9072
2.0767
6
A1
584.3293
2.7268
7
B1
807.2843
508.8530
8
B2
851.7592
149.8130
9
A1
867.0314
100.8180
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA