Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.041 |
|
|
|
2 |
C |
0.101 |
|
|
|
3 |
O |
-0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.400 |
-0.069 |
0.000 |
0.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.934 |
-0.739 |
0.000 |
y |
-0.739 |
-23.476 |
0.000 |
z |
0.000 |
0.000 |
-23.014 |
|
Traceless |
| x | y | z |
x |
-1.689 |
-0.739 |
0.000 |
y |
-0.739 |
0.498 |
0.000 |
z |
0.000 |
0.000 |
1.191 |
|
Polar |
3z2-r2 | 2.382 |
x2-y2 | -1.458 |
xy | -0.739 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.374 |
1.189 |
0.000 |
y |
1.189 |
6.090 |
0.000 |
z |
0.000 |
0.000 |
3.273 |
<r2> (average value of r
2) Å
2
<r2> |
60.406 |
(<r2>)1/2 |
7.772 |