Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.159 |
|
|
|
2 |
O |
-0.047 |
|
|
|
3 |
F |
-0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.012 |
-0.818 |
0.000 |
1.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.125 |
0.546 |
0.000 |
y |
0.546 |
-21.251 |
0.000 |
z |
0.000 |
0.000 |
-22.897 |
|
Traceless |
| x | y | z |
x |
-0.051 |
0.546 |
0.000 |
y |
0.546 |
1.261 |
0.000 |
z |
0.000 |
0.000 |
-1.209 |
|
Polar |
3z2-r2 | -2.418 |
x2-y2 | -0.875 |
xy | 0.546 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.151 |
1.199 |
0.000 |
y |
1.199 |
3.425 |
0.000 |
z |
0.000 |
0.000 |
1.826 |
<r2> (average value of r
2) Å
2
<r2> |
60.188 |
(<r2>)1/2 |
7.758 |