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S2C1
Vibrational Frequencies calculated at BLYP/STO-3G
Geometric Data calculated at BLYP/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at BLYP/STO-3G
| hartrees |
Energy at 0K | -792.486515 |
Energy at 298.15K | -792.486752 |
Nuclear repulsion energy | 63.460774 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at BLYP/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.130 |
Cl2 |
0.000 |
0.000 |
0.997 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.257 |
|
|
|
2 |
Cl |
-0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.020 |
2.020 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.785 |
0.000 |
0.000 |
y |
0.000 |
-23.993 |
0.000 |
z |
0.000 |
0.000 |
-22.216 |
|
Traceless |
| x | y | z |
x |
3.320 |
0.000 |
0.000 |
y |
0.000 |
-2.992 |
0.000 |
z |
0.000 |
0.000 |
-0.327 |
|
Polar |
3z2-r2 | -0.654 |
x2-y2 | 4.208 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.149 |
0.000 |
0.000 |
y |
0.000 |
0.110 |
0.000 |
z |
0.000 |
0.000 |
3.877 |
<r2> (average value of r
2) Å
2
<r2> |
49.769 |
(<r2>)1/2 |
7.055 |