WebMO Job Summary
402306: PCl4F (axial), 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
4
FP
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-2282.02425015 Hartree
ZPE
0.010053 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2282.006687 Hartree
Enthalpy
-2282.005743 Hartree
Free Energy
-2282.046894 Hartree
C
v
24.050 cal/mol-K
Entropy
86.610 cal/mol-K
Dipole Moment
0.4068 Debye
Server
batch (413476)
CPU time
104.4 sec
Geometry Sequence Energies
Step
Energy
0
-2282.02425015
1
-2282.02425015
2
-2282.02425015
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.18045
0.03937557362
b
1.18045
0.03937557362
c
1.13458
0.03784551511
Partial Charges
Atom
Symbol
Charge
1
P
0.669365
2
Cl
-0.049704
3
F
-0.329597
4
Cl
-0.190656
5
Cl
-0.049704
6
Cl
-0.049704
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
98.3579
0.5489
2
E
98.3616
0.5489
3
E
253.2468
1.0439
4
E
253.2479
1.0428
5
A1
293.0437
0.1561
6
A1
328.5781
46.0752
7
E
366.5990
6.5994
8
E
366.6016
6.5981
9
A1
397.6672
27.5657
10
E
573.6453
232.5922
11
E
573.6653
232.5656
12
A1
809.7029
214.2118
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.