Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.696 |
|
|
|
2 |
Mg |
0.529 |
|
|
|
3 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.721 |
-1.679 |
0.000 |
1.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.871 |
-1.712 |
0.000 |
y |
-1.712 |
-17.421 |
0.000 |
z |
0.000 |
0.000 |
-16.540 |
|
Traceless |
| x | y | z |
x |
1.109 |
-1.712 |
0.000 |
y |
-1.712 |
-1.215 |
0.000 |
z |
0.000 |
0.000 |
0.106 |
|
Polar |
3z2-r2 | 0.212 |
x2-y2 | 1.550 |
xy | -1.712 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.866 |
0.068 |
0.000 |
y |
0.068 |
7.719 |
0.000 |
z |
0.000 |
0.000 |
8.760 |
<r2> (average value of r
2) Å
2
<r2> |
29.521 |
(<r2>)1/2 |
5.433 |