WebMO Job Summary
402250: PCl3F2 (ax,ax), 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
Cl
3
F
2
P
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-1921.69092319 Hartree
ZPE
0.011744 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1921.672290 Hartree
Enthalpy
-1921.671346 Hartree
Free Energy
-1921.710155 Hartree
C
v
22.626 cal/mol-K
Entropy
81.681 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413420)
CPU time
219.3 sec
Geometry Sequence Energies
Step
Energy
0
-1921.54612913
1
-1921.58363981
2
-1921.56935150
3
-1921.58377456
4
-1921.64443471
5
-1921.68856311
6
-1921.69091694
7
-1921.69092319
8
-1921.69092319
9
-1921.69092319
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.58032
0.05271380109
b
1.58032
0.05271380109
c
1.14730
0.03826980864
Partial Charges
Atom
Symbol
Charge
1
P
0.921770
2
Cl
-0.088442
3
F
-0.328222
4
F
-0.328222
5
Cl
-0.088442
6
Cl
-0.088442
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
110.3084
0.3843
2
E'
110.3152
0.3848
3
A2"
315.9356
4.9222
4
E"
335.6112
0.0000
5
E"
335.6133
0.0000
6
A1'
376.0480
0.0000
7
E'
386.6435
11.5947
8
E'
386.6449
11.5854
9
?A
606.8394
297.9821
10
?A
606.9094
297.9071
11
?A
657.2230
0.0000
12
A2"
927.0953
242.9293
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN