Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.356 |
|
|
|
2 |
F |
-0.114 |
|
|
|
3 |
Cl |
-0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.756 |
1.974 |
0.000 |
2.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.336 |
-0.759 |
0.000 |
y |
-0.759 |
-26.385 |
0.000 |
z |
0.000 |
0.000 |
-26.993 |
|
Traceless |
| x | y | z |
x |
-0.647 |
-0.759 |
0.000 |
y |
-0.759 |
0.780 |
0.000 |
z |
0.000 |
0.000 |
-0.133 |
|
Polar |
3z2-r2 | -0.265 |
x2-y2 | -0.951 |
xy | -0.759 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.458 |
1.233 |
0.000 |
y |
1.233 |
3.018 |
0.000 |
z |
0.000 |
0.000 |
0.158 |
<r2> (average value of r
2) Å
2
<r2> |
86.278 |
(<r2>)1/2 |
9.289 |