Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.425 |
|
|
|
2 |
Mg |
0.347 |
|
|
|
3 |
H |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.718 |
-2.628 |
0.000 |
2.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.397 |
-1.224 |
0.000 |
y |
-1.224 |
-13.565 |
0.000 |
z |
0.000 |
0.000 |
-11.575 |
|
Traceless |
| x | y | z |
x |
2.173 |
-1.224 |
0.000 |
y |
-1.224 |
-2.579 |
0.000 |
z |
0.000 |
0.000 |
0.406 |
|
Polar |
3z2-r2 | 0.812 |
x2-y2 | 3.168 |
xy | -1.224 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.827 |
-0.320 |
0.000 |
y |
-0.320 |
2.614 |
0.000 |
z |
0.000 |
0.000 |
1.300 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |