Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.359 |
|
|
|
2 |
O |
-0.180 |
|
|
|
3 |
O |
-0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.617 |
0.617 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.882 |
0.000 |
0.000 |
y |
0.000 |
-17.276 |
0.000 |
z |
0.000 |
0.000 |
-16.273 |
|
Traceless |
| x | y | z |
x |
1.892 |
0.000 |
0.000 |
y |
0.000 |
-1.698 |
0.000 |
z |
0.000 |
0.000 |
-0.194 |
|
Polar |
3z2-r2 | -0.387 |
x2-y2 | 2.393 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.658 |
0.000 |
0.000 |
y |
0.000 |
4.558 |
0.000 |
z |
0.000 |
0.000 |
2.071 |
<r2> (average value of r
2) Å
2
<r2> |
31.499 |
(<r2>)1/2 |
5.612 |