WebMO Job Summary
402289: PCl2F3 (eee), 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
D3H
Basis
6-31G(d)
RB3LYP Energy
-1561.34407026 Hartree
ZPE
0.013079 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1561.324372 Hartree
Enthalpy
-1561.323428 Hartree
Free Energy
-1561.361234 Hartree
C
v
21.642 cal/mol-K
Entropy
79.570 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413459)
CPU time
227 sec
Geometry Sequence Energies
Step
Energy
0
-1561.12870844
1
-1561.18153240
2
-1561.19678585
3
-1561.23905003
4
-1561.30706533
5
-1561.34178692
6
-1561.34405468
7
-1561.34407026
8
-1561.34407026
9
-1561.34407026
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.55645
0.11863040264
b
1.33249
0.04444708212
c
1.33249
0.04444708212
Partial Charges
Atom
Symbol
Charge
1
P
1.261523
2
F
-0.256829
3
Cl
-0.245518
4
Cl
-0.245518
5
F
-0.256829
6
F
-0.256829
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
116.4127
0.0666
2
E'
116.4153
0.0665
3
?A
348.5194
12.8788
4
?A
348.5235
12.8774
5
?A
352.6758
0.0000
6
E"
371.2026
0.0000
7
E"
371.2044
0.0000
8
A2"
451.0315
1.8414
9
A2"
587.6391
683.3474
10
A1'
707.3714
0.0000
11
E'
985.0705
188.8096
12
E'
985.0748
188.8084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD