Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.001 |
|
|
|
2 |
O |
-0.200 |
|
|
|
3 |
H |
0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.697 |
-1.639 |
0.000 |
2.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.252 |
1.644 |
0.000 |
y |
1.644 |
-11.150 |
0.000 |
z |
0.000 |
0.000 |
-11.262 |
|
Traceless |
| x | y | z |
x |
0.953 |
1.644 |
0.000 |
y |
1.644 |
-0.393 |
0.000 |
z |
0.000 |
0.000 |
-0.560 |
|
Polar |
3z2-r2 | -1.121 |
x2-y2 | 0.898 |
xy | 1.644 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.779 |
0.290 |
0.000 |
y |
0.290 |
2.682 |
0.000 |
z |
0.000 |
0.000 |
1.375 |
<r2> (average value of r
2) Å
2
<r2> |
15.342 |
(<r2>)1/2 |
3.917 |