Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.156 |
|
|
|
| 2 |
O |
-0.086 |
|
|
|
| 3 |
F |
-0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.458 |
-0.463 |
0.000 |
0.651 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.924 |
0.494 |
0.000 |
| y |
0.494 |
-21.215 |
0.000 |
| z |
0.000 |
0.000 |
-22.631 |
|
| Traceless |
| | x | y | z |
| x |
-0.002 |
0.494 |
0.000 |
| y |
0.494 |
1.063 |
0.000 |
| z |
0.000 |
0.000 |
-1.062 |
|
| Polar |
| 3z2-r2 | -2.124 |
| x2-y2 | -0.710 |
| xy | 0.494 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.920 |
1.343 |
0.000 |
| y |
1.343 |
2.871 |
0.000 |
| z |
0.000 |
0.000 |
0.505 |
<r2> (average value of r
2) Å
2
| <r2> |
63.009 |
| (<r2>)1/2 |
7.938 |