Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.421 |
|
|
|
2 |
F |
-0.281 |
|
|
|
3 |
Cl |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.624 |
0.758 |
0.000 |
0.982 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.395 |
-0.236 |
0.000 |
y |
-0.236 |
-28.136 |
0.000 |
z |
0.000 |
0.000 |
-30.771 |
|
Traceless |
| x | y | z |
x |
-0.942 |
-0.236 |
0.000 |
y |
-0.236 |
2.447 |
0.000 |
z |
0.000 |
0.000 |
-1.505 |
|
Polar |
3z2-r2 | -3.010 |
x2-y2 | -2.260 |
xy | -0.236 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.686 |
1.322 |
0.000 |
y |
1.322 |
4.621 |
0.000 |
z |
0.000 |
0.000 |
1.876 |
<r2> (average value of r
2) Å
2
<r2> |
83.347 |
(<r2>)1/2 |
9.129 |