Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.201 |
|
|
|
| 2 |
P |
-0.201 |
|
|
|
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 |
-1.127 |
1.127 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.986 |
0.000 |
0.000 |
| y |
0.000 |
-28.119 |
0.000 |
| z |
0.000 |
0.000 |
-29.969 |
|
| Traceless |
| | x | y | z |
| x |
5.058 |
0.000 |
0.000 |
| y |
0.000 |
-1.141 |
0.000 |
| z |
0.000 |
0.000 |
-3.917 |
|
| Polar |
| 3z2-r2 | -7.834 |
| x2-y2 | 4.133 |
| 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 |
11.750 |
0.000 |
0.000 |
| y |
0.000 |
4.153 |
0.000 |
| z |
0.000 |
0.000 |
12.777 |
<r2> (average value of r
2) Å
2
| <r2> |
48.421 |
| (<r2>)1/2 |
6.959 |