WebMO Job Summary
402294: PF5 (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
F
5
P
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-840.676371392 Hartree
ZPE
0.016729 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-840.654171 Hartree
Enthalpy
-840.653226 Hartree
Free Energy
-840.687644 Hartree
C
v
18.608 cal/mol-K
Entropy
72.439 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413464)
CPU time
207.4 sec
Geometry Sequence Energies
Step
Energy
0
-840.245932732
1
-840.313388717
2
-840.431923777
3
-840.615065856
4
-840.673424864
5
-840.673322384
6
-840.675802683
7
-840.676049010
8
-840.676371392
9
-840.676371392
10
-840.676371392
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.59987
0.12007873794
b
3.02511
0.10090680800
c
3.02511
0.10090680800
Partial Charges
Atom
Symbol
Charge
1
P
1.452289
2
F
-0.268918
3
F
-0.322768
4
F
-0.322768
5
F
-0.268918
6
F
-0.268918
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
173.6598
0.0349
2
E'
173.6615
0.0350
3
E"
477.9325
0.0000
4
E"
477.9351
0.0000
5
E'
503.7486
37.9663
6
E'
503.7514
37.9778
7
A2"
543.3773
47.2382
8
A1'
668.5898
0.0000
9
A1'
783.5257
0.0000
10
A2"
995.9898
363.2105
11
E'
1020.4179
247.6644
12
E'
1020.4386
247.6536
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
You never know when you're making a memory. -- Rickie Lee Jones