WebMO Job Summary
110081: F6S opt, Optimize + Vib Freq - Gaussian
Raw Output
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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
6
S
Symmetry
OH
Basis
6-31G(d)
RB3LYP Energy
-997.106743975 Hartree
ZPE
0.020405 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.080515 Hartree
Enthalpy
-997.079571 Hartree
Free Energy
-997.113285 Hartree
C
v
22.084 cal/mol-K
Entropy
70.958 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (112146)
CPU time
155.2 sec
Geometry Sequence Energies
Step
Energy
0
-997.045484749
1
-997.086756814
2
-997.106737384
3
-997.106743975
4
-997.106743975
5
-997.106743975
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.59752
0.08664394086
b
2.59752
0.08664394086
c
2.59752
0.08664394086
Partial Charges
Atom
Symbol
Charge
1
S
1.634506
2
F
-0.272418
3
F
-0.272418
4
F
-0.272418
5
F
-0.272418
6
F
-0.272418
7
F
-0.272418
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2U
315.2445
0.0000
2
T2U
315.2445
0.0000
3
T2U
315.2445
0.0000
4
T2G
473.4475
0.0000
5
T2G
473.4475
0.0000
6
T2G
473.4475
0.0000
7
T1U
557.4425
25.3202
8
T1U
557.4425
25.3202
9
T1U
557.4425
25.3202
10
EG
647.6363
0.0000
11
EG
647.6363
0.0000
12
A1G
730.2911
0.0000
13
T1U
964.2316
364.6711
14
T1U
964.2316
364.6711
15
T1U
964.2316
364.6711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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