WebMO Job Summary
402291: PCl2F3 (aee), 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
2
F
3
P
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1561.3484781 Hartree
ZPE
0.013282 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1561.328690 Hartree
Enthalpy
-1561.327746 Hartree
Free Energy
-1561.366979 Hartree
C
v
21.418 cal/mol-K
Entropy
82.573 cal/mol-K
Dipole Moment
0.6298 Debye
Server
batch (413461)
CPU time
339.3 sec
Geometry Sequence Energies
Step
Energy
0
-1561.11567688
1
-1561.16705757
2
-1561.25226592
3
-1561.34734236
4
-1561.34772074
5
-1561.34820249
6
-1561.34846660
7
-1561.34847321
8
-1561.34847663
9
-1561.34847784
10
-1561.34847810
11
-1561.34847810
12
-1561.34847810
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.24690
0.07494851655
b
1.85752
0.06196019781
c
1.41472
0.04718997968
Partial Charges
Atom
Symbol
Charge
1
P
1.174841
2
Cl
-0.106067
3
Cl
-0.235221
4
F
-0.319268
5
F
-0.257142
6
F
-0.257142
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
120.8472
0.0027
2
A'
143.9582
0.4392
3
A'
278.9336
1.1603
4
A"
335.1870
6.4110
5
A'
361.7058
5.8053
6
A'
404.4885
32.2646
7
A"
470.9227
10.3289
8
A'
478.0277
100.0397
9
A'
550.8614
97.0699
10
A'
841.6816
217.7787
11
A'
866.2944
297.0604
12
A"
977.3483
180.5380
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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