WebMO Job Summary
254233: F5P, 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
F
5
P
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-840.676371429 Hartree
ZPE
0.016727 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-840.654172 Hartree
Enthalpy
-840.653227 Hartree
Free Energy
-840.687646 Hartree
C
v
18.609 cal/mol-K
Entropy
72.439 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259580)
CPU time
32.1 sec
Geometry Sequence Energies
Step
Energy
0
-840.602304821
1
-840.650052709
2
-840.676355780
3
-840.676371429
4
-840.676371429
5
-840.676371429
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.60011
0.12008674348
b
3.02482
0.10089713464
c
3.02482
0.10089713464
Partial Charges
Atom
Symbol
Charge
1
P
1.452363
2
F
-0.268871
3
F
-0.322875
4
F
-0.268871
5
F
-0.268871
6
F
-0.322875
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
173.6799
0.0352
2
E'
173.6816
0.0352
3
E"
477.8891
0.0000
4
E"
477.8916
0.0000
5
E'
503.7316
37.9617
6
E'
503.7345
37.9732
7
A2"
543.3340
47.2335
8
A1'
668.4146
0.0000
9
A1'
783.4692
0.0000
10
A2"
995.4769
363.2297
11
E'
1020.5749
247.6521
12
E'
1020.5956
247.6413
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905