Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.336 |
|
|
|
2 |
Cl |
0.750 |
|
|
|
3 |
O |
-0.415 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.674 |
2.169 |
0.000 |
2.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.841 |
-0.619 |
0.000 |
y |
-0.619 |
-20.957 |
0.000 |
z |
0.000 |
0.000 |
-22.263 |
|
Traceless |
| x | y | z |
x |
-4.231 |
-0.619 |
0.000 |
y |
-0.619 |
3.095 |
0.000 |
z |
0.000 |
0.000 |
1.136 |
|
Polar |
3z2-r2 | 2.272 |
x2-y2 | -4.884 |
xy | -0.619 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.269 |
0.416 |
0.000 |
y |
0.416 |
2.138 |
0.000 |
z |
0.000 |
0.000 |
1.135 |
<r2> (average value of r
2) Å
2
<r2> |
52.631 |
(<r2>)1/2 |
7.255 |