WebMO Job Summary
402310: PCl3F2 (ax,eq), 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
Cl
3
F
2
P
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1921.68614409 Hartree
ZPE
0.011649 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1921.667494 Hartree
Enthalpy
-1921.666550 Hartree
Free Energy
-1921.707255 Hartree
C
v
22.735 cal/mol-K
Entropy
85.671 cal/mol-K
Dipole Moment
0.6572 Debye
Server
batch (413480)
CPU time
133.6 sec
Geometry Sequence Energies
Step
Energy
0
-1921.68614379
1
-1921.68614409
2
-1921.68614409
3
-1921.68614409
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.62102
0.05407140696
b
1.52387
0.05083083177
c
1.18713
0.03959839443
Partial Charges
Atom
Symbol
Charge
1
P
0.946640
2
Cl
-0.079256
3
F
-0.323923
4
Cl
-0.214588
5
F
-0.249616
6
Cl
-0.079256
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
104.1454
0.1176
2
A"
126.5890
0.6387
3
A"
263.6942
0.7187
4
A'
274.8273
1.7143
5
A'
330.6573
4.7197
6
A"
380.0997
6.3311
7
A'
383.4204
74.7111
8
A'
420.3183
9.2980
9
A'
496.1479
47.9610
10
A"
606.3868
290.3276
11
A'
832.9799
249.8864
12
A'
894.0726
177.5356
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967