Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.861 |
|
|
|
2 |
Li |
0.624 |
|
|
|
3 |
H |
0.237 |
|
|
|
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 |
-4.196 |
4.196 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.649 |
0.000 |
0.000 |
y |
0.000 |
-9.649 |
0.000 |
z |
0.000 |
0.000 |
1.182 |
|
Traceless |
| x | y | z |
x |
-5.416 |
0.000 |
0.000 |
y |
0.000 |
-5.416 |
0.000 |
z |
0.000 |
0.000 |
10.831 |
|
Polar |
3z2-r2 | 21.663 |
x2-y2 | 0.000 |
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 |
1.648 |
0.000 |
0.000 |
y |
0.000 |
1.648 |
0.000 |
z |
0.000 |
0.000 |
2.824 |
<r2> (average value of r
2) Å
2
<r2> |
11.154 |
(<r2>)1/2 |
3.340 |