WebMO Job Summary
254189: F3Cl trifluorochloride, 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
ClF
3
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-759.465379084 Hartree
ZPE
0.006962 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-759.454075 Hartree
Enthalpy
-759.453131 Hartree
Free Energy
-759.485335 Hartree
C
v
13.382 cal/mol-K
Entropy
67.778 cal/mol-K
Dipole Moment
0.8385 Debye
Server
batch (259536)
CPU time
111.4 sec
Geometry Sequence Energies
Step
Energy
0
-759.462526554
1
-759.464917806
2
-759.465345682
3
-759.465378213
4
-759.465379084
5
-759.465379084
6
-759.465379084
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.94948
0.43194815795
b
4.46285
0.14886465223
c
3.31900
0.11070992320
Partial Charges
Atom
Symbol
Charge
1
Cl
1.048058
2
F
-0.259523
3
F
-0.394267
4
F
-0.394267
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
305.4901
13.4626
2
B1
313.9158
18.1384
3
B2
402.1007
0.9745
4
A1
542.0102
2.7550
5
A1
737.9460
38.1109
6
B2
754.3770
370.5061
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY