Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.036 |
|
|
|
2 |
O |
-0.164 |
|
|
|
3 |
O |
-0.164 |
|
|
|
4 |
H |
0.182 |
|
|
|
5 |
H |
0.182 |
|
|
|
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 |
-0.735 |
0.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.343 |
-3.218 |
0.000 |
y |
-3.218 |
-14.960 |
0.000 |
z |
0.000 |
0.000 |
-15.083 |
|
Traceless |
| x | y | z |
x |
2.678 |
-3.218 |
0.000 |
y |
-3.218 |
-1.246 |
0.000 |
z |
0.000 |
0.000 |
-1.432 |
|
Polar |
3z2-r2 | -2.864 |
x2-y2 | 2.617 |
xy | -3.218 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.289 |
-0.587 |
0.000 |
y |
-0.587 |
1.990 |
0.000 |
z |
0.000 |
0.000 |
0.709 |
<r2> (average value of r
2) Å
2
<r2> |
39.485 |
(<r2>)1/2 |
6.284 |