WebMO Job Summary
456299: PCl5, 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
Cl
5
P
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-2642.35683833 Hartree
ZPE
0.008312 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2642.340365 Hartree
Enthalpy
-2642.339420 Hartree
Free Energy
-2642.381632 Hartree
C
v
25.551 cal/mol-K
Entropy
88.842 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (467488)
CPU time
146.7 sec
Geometry Sequence Energies
Step
Energy
0
-2642.34751316
1
-2642.35534016
2
-2642.35668271
3
-2642.35678678
4
-2642.35683833
5
-2642.35683833
6
-2642.35683833
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.12347
0.03747492540
b
0.90799
0.03028728628
c
0.90799
0.03028728628
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
87.4974
0.7357
2
E'
87.4983
0.7356
3
E"
252.7894
0.0000
4
E"
252.7907
0.0000
5
E'
261.1575
3.4018
6
E'
261.1578
3.4025
7
A1'
266.8479
0.0000
8
A2"
292.9022
5.5564
9
A1'
367.5375
0.0000
10
A2"
423.9430
327.5175
11
E'
547.2081
179.5199
12
E'
547.2185
179.5260
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET