WebMO Job Summary
402247: PCl5 (trig bipyr), 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
5
P
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-2642.35683398 Hartree
ZPE
0.008309 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2642.340362 Hartree
Enthalpy
-2642.339417 Hartree
Free Energy
-2642.381637 Hartree
C
v
25.553 cal/mol-K
Entropy
88.858 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413417)
CPU time
180.2 sec
Geometry Sequence Energies
Step
Energy
0
-2642.34750216
1
-2642.35532806
2
-2642.35667734
3
-2642.35678177
4
-2642.35683398
5
-2642.35683398
6
-2642.35683398
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.12365
0.03748092956
b
0.90798
0.03028695272
c
0.90798
0.03028695272
Partial Charges
Atom
Symbol
Charge
1
P
0.382878
2
Cl
-0.007338
3
Cl
-0.180432
4
Cl
-0.180432
5
Cl
-0.007338
6
Cl
-0.007338
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
87.0801
0.7382
2
E'
87.0805
0.7385
3
E"
253.0077
0.0000
4
E"
253.0080
0.0000
5
?A
261.1584
3.4167
6
?A
261.1605
3.4140
7
?A
266.9673
0.0000
8
A2"
293.2814
5.8775
9
A1'
367.5695
0.0000
10
A2"
423.3769
327.3081
11
E'
546.7866
179.4897
12
E'
546.8145
179.4610
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL.