Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.421 |
|
|
|
2 |
H |
0.210 |
|
|
|
3 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
-1.886 |
0.000 |
1.886 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-4.410 |
0.000 |
0.000 |
y |
0.000 |
-6.171 |
0.000 |
z |
0.000 |
0.000 |
-7.387 |
|
Traceless |
| x | y | z |
x |
2.369 |
0.000 |
0.000 |
y |
0.000 |
-0.273 |
0.000 |
z |
0.000 |
0.000 |
-2.096 |
|
Polar |
3z2-r2 | -4.193 |
x2-y2 | 1.761 |
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 |
1.300 |
0.000 |
0.000 |
y |
0.000 |
1.129 |
0.000 |
z |
0.000 |
0.000 |
0.848 |
<r2> (average value of r
2) Å
2
<r2> |
5.477 |
(<r2>)1/2 |
2.340 |