Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.982 |
0.608 |
|
0.645 |
2 |
Cl |
-0.491 |
-0.304 |
|
-0.323 |
3 |
Cl |
-0.491 |
-0.304 |
|
-0.323 |
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 |
3.556 |
3.556 |
CHELPG |
0.000 |
0.000 |
4.107 |
4.107 |
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
4.363 |
4.363 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.793 |
0.000 |
0.000 |
y |
0.000 |
-49.535 |
0.000 |
z |
0.000 |
0.000 |
-39.928 |
|
Traceless |
| x | y | z |
x |
7.938 |
0.000 |
0.000 |
y |
0.000 |
-11.174 |
0.000 |
z |
0.000 |
0.000 |
3.236 |
|
Polar |
3z2-r2 | 6.472 |
x2-y2 | 12.742 |
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 |
3.501 |
0.000 |
0.000 |
y |
0.000 |
8.872 |
0.000 |
z |
0.000 |
0.000 |
5.964 |
<r2> (average value of r
2) Å
2
<r2> |
145.778 |
(<r2>)1/2 |
12.074 |