WebMO Job Summary
390487: PCl3 phosphorous trichloride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
Cl
3
P
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-1722.13261071 Hartree
ZPE
0.004619 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1722.122742 Hartree
Enthalpy
-1722.121797 Hartree
Free Energy
-1722.157489 Hartree
C
v
15.381 cal/mol-K
Entropy
75.120 cal/mol-K
Dipole Moment
0.7634 Debye
Server
class (392065)
CPU time
270.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1722.11834166
1
-1722.13147438
2
-1722.13256212
3
-1722.13260799
4
-1722.13261071
5
-1722.13261071
6
-1722.13261071
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.48892
0.08302143478
b
2.48892
0.08302143478
c
1.39382
0.04649283072
Partial Charges
Atom
Symbol
Charge
1
P
-0.007036
2
Cl
0.002345
3
Cl
0.002345
4
Cl
0.002345
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
176.3638
0.0758
2
E
176.3642
0.0757
3
A1
244.8529
0.8475
4
E
469.6092
164.2081
5
E
469.6131
164.2033
6
A1
490.7822
30.6438
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck