Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.259 |
|
|
|
2 |
O |
-0.146 |
|
|
|
3 |
H |
0.406 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.871 |
-1.523 |
0.000 |
2.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.822 |
1.719 |
0.000 |
y |
1.719 |
-10.824 |
0.000 |
z |
0.000 |
0.000 |
-10.845 |
|
Traceless |
| x | y | z |
x |
1.013 |
1.719 |
0.000 |
y |
1.719 |
-0.491 |
0.000 |
z |
0.000 |
0.000 |
-0.522 |
|
Polar |
3z2-r2 | -1.044 |
x2-y2 | 1.003 |
xy | 1.719 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.040 |
0.298 |
0.000 |
y |
0.298 |
2.147 |
0.000 |
z |
0.000 |
0.000 |
0.641 |
<r2> (average value of r
2) Å
2
<r2> |
15.374 |
(<r2>)1/2 |
3.921 |