Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.311 |
|
|
|
2 |
O |
-0.108 |
|
|
|
3 |
H |
0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.136 |
-1.295 |
0.000 |
2.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.829 |
1.933 |
0.000 |
y |
1.933 |
-10.960 |
0.000 |
z |
0.000 |
0.000 |
-10.829 |
|
Traceless |
| x | y | z |
x |
1.066 |
1.933 |
0.000 |
y |
1.933 |
-0.632 |
0.000 |
z |
0.000 |
0.000 |
-0.434 |
|
Polar |
3z2-r2 | -0.868 |
x2-y2 | 1.132 |
xy | 1.933 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.868 |
0.304 |
0.000 |
y |
0.304 |
2.211 |
0.000 |
z |
0.000 |
0.000 |
0.445 |
<r2> (average value of r
2) Å
2
<r2> |
15.909 |
(<r2>)1/2 |
3.989 |