WebMO Job Summary
254290: PCl3 C3v, Optimize + Vib Freq - Gaussian
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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
3
P
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1721.99909597 Hartree
ZPE
0.004665 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1721.989201 Hartree
Enthalpy
-1721.988256 Hartree
Free Energy
-1722.023916 Hartree
C
v
15.340 cal/mol-K
Entropy
75.052 cal/mol-K
Dipole Moment
0.9926 Debye
Server
batch (259637)
CPU time
123.5 sec
Geometry Sequence Energies
Step
Energy
0
-1721.98556170
1
-1721.99759797
2
-1721.99905314
3
-1721.99909300
4
-1721.99909597
5
-1721.99909597
6
-1721.99909597
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.47970
0.08271388869
b
2.47970
0.08271388869
c
1.38377
0.04615759880
Partial Charges
Atom
Symbol
Charge
1
P
0.474091
2
Cl
-0.158030
3
Cl
-0.158030
4
Cl
-0.158030
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
177.1949
0.3259
2
E
177.1979
0.3259
3
A1
248.0339
2.3129
4
?A
476.5105
163.8886
5
?A
476.5328
163.8989
6
?A
492.1525
40.6479
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT