Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.316 |
|
|
|
2 |
S |
0.316 |
|
|
|
3 |
F |
-0.316 |
|
|
|
4 |
F |
-0.316 |
|
|
|
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 |
-1.710 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.142 |
-2.179 |
0.000 |
y |
-2.179 |
-36.965 |
0.000 |
z |
0.000 |
0.000 |
-34.784 |
|
Traceless |
| x | y | z |
x |
1.732 |
-2.179 |
0.000 |
y |
-2.179 |
-2.502 |
0.000 |
z |
0.000 |
0.000 |
0.770 |
|
Polar |
3z2-r2 | 1.540 |
x2-y2 | 2.823 |
xy | -2.179 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.414 |
-0.743 |
0.000 |
y |
-0.743 |
7.516 |
0.000 |
z |
0.000 |
0.000 |
3.486 |
<r2> (average value of r
2) Å
2
<r2> |
126.706 |
(<r2>)1/2 |
11.256 |