WebMO Job Summary
395352: H2OF(-1) fluoride water dimer Cs, 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 EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
FH
2
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-176.395446002 Hartree
ZPE
0.022538 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-176.369571 Hartree
Enthalpy
-176.368627 Hartree
Free Energy
-176.396017 Hartree
C
v
8.771 cal/mol-K
Entropy
57.648 cal/mol-K
Dipole Moment
2.5640 Debye
Server
class (396925)
CPU time
130.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-176.395445958
1
-176.395444391
2
-176.395446002
3
-176.395446002
4
-176.395446002
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
597.86717
19.94270216097
b
9.30996
0.31054683837
c
9.16721
0.30578521091
Partial Charges
Atom
Symbol
Charge
1
O
-0.825059
2
H
0.487762
3
H
0.201220
4
F
-0.863923
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
397.3217
147.1957
2
A'
578.0477
53.4025
3
A"
1187.7239
116.4150
4
A'
1709.5557
175.8575
5
A'
2159.3312
2496.6620
6
A'
3861.2201
2.0336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE