Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.502 |
|
|
|
2 |
F |
-0.397 |
|
|
|
3 |
Cl |
-0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.712 |
0.401 |
0.000 |
0.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.543 |
0.141 |
0.000 |
y |
0.141 |
-27.931 |
0.000 |
z |
0.000 |
0.000 |
-31.162 |
|
Traceless |
| x | y | z |
x |
-0.996 |
0.141 |
0.000 |
y |
0.141 |
2.921 |
0.000 |
z |
0.000 |
0.000 |
-1.925 |
|
Polar |
3z2-r2 | -3.850 |
x2-y2 | -2.612 |
xy | 0.141 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.613 |
1.088 |
0.000 |
y |
1.088 |
6.480 |
0.000 |
z |
0.000 |
0.000 |
4.390 |
<r2> (average value of r
2) Å
2
<r2> |
82.230 |
(<r2>)1/2 |
9.068 |