WebMO Job Summary
402252: PCl3F2 (eq,eq), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
Cl
3
F
2
P
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1921.68129997 Hartree
ZPE
0.011473 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1921.662715 Hartree
Enthalpy
-1921.661770 Hartree
Free Energy
-1921.702076 Hartree
C
v
22.934 cal/mol-K
Entropy
84.830 cal/mol-K
Dipole Moment
0.6815 Debye
Server
batch (413422)
CPU time
261.9 sec
Geometry Sequence Energies
Step
Energy
0
-1921.54299817
1
-1921.58510699
2
-1921.65620098
3
-1921.67092343
4
-1921.68072416
5
-1921.68122909
6
-1921.68129776
7
-1921.68129929
8
-1921.68129997
9
-1921.68129997
10
-1921.68129997
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.13587
0.07124495440
b
1.30883
0.04365786947
c
1.05633
0.03523537607
Partial Charges
Atom
Symbol
Charge
1
P
1.025576
2
Cl
-0.067866
3
Cl
-0.226085
4
Cl
-0.226085
5
F
-0.252771
6
F
-0.252771
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
105.0070
0.4385
2
B1
111.7351
0.0514
3
B2
259.6918
0.8376
4
A1
304.4016
1.5599
5
B1
306.4243
7.2681
6
A1
331.2968
7.9554
7
A2
372.3237
0.0000
8
B2
428.2036
0.1479
9
A1
496.7270
72.0777
10
B2
536.3359
542.9202
11
A1
821.6986
163.6168
12
B1
962.0547
160.2489
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE