Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.420 |
|
|
0.321 |
2 |
Cl |
-0.210 |
|
|
-0.161 |
3 |
Cl |
-0.210 |
|
|
-0.161 |
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 |
1.147 |
1.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
2.047 |
2.047 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.179 |
0.000 |
0.000 |
y |
0.000 |
-40.622 |
0.000 |
z |
0.000 |
0.000 |
-38.200 |
|
Traceless |
| x | y | z |
x |
3.232 |
0.000 |
0.000 |
y |
0.000 |
-3.432 |
0.000 |
z |
0.000 |
0.000 |
0.200 |
|
Polar |
3z2-r2 | 0.400 |
x2-y2 | 4.443 |
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 |
5.499 |
0.000 |
0.000 |
y |
0.000 |
9.817 |
0.000 |
z |
0.000 |
0.000 |
7.483 |
<r2> (average value of r
2) Å
2
<r2> |
132.109 |
(<r2>)1/2 |
11.494 |