Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.043 |
|
|
|
2 |
O |
-0.151 |
|
|
|
3 |
H |
0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.751 |
-1.379 |
0.000 |
2.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.552 |
1.593 |
0.000 |
y |
1.593 |
-10.677 |
0.000 |
z |
0.000 |
0.000 |
-10.564 |
|
Traceless |
| x | y | z |
x |
1.068 |
1.593 |
0.000 |
y |
1.593 |
-0.619 |
0.000 |
z |
0.000 |
0.000 |
-0.450 |
|
Polar |
3z2-r2 | -0.899 |
x2-y2 | 1.125 |
xy | 1.593 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.943 |
0.255 |
0.000 |
y |
0.255 |
2.024 |
0.000 |
z |
0.000 |
0.000 |
0.603 |
<r2> (average value of r
2) Å
2
<r2> |
14.926 |
(<r2>)1/2 |
3.863 |