Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.888 |
|
|
|
2 |
Mg |
0.505 |
|
|
|
3 |
H |
0.383 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.025 |
-1.262 |
0.000 |
1.626 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.870 |
-2.415 |
0.000 |
2.567 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.507 |
-2.228 |
0.000 |
y |
-2.228 |
-17.271 |
0.000 |
z |
0.000 |
0.000 |
-16.494 |
|
Traceless |
| x | y | z |
x |
1.376 |
-2.228 |
0.000 |
y |
-2.228 |
-1.271 |
0.000 |
z |
0.000 |
0.000 |
-0.105 |
|
Polar |
3z2-r2 | -0.210 |
x2-y2 | 1.764 |
xy | -2.228 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.837 |
-0.124 |
0.000 |
y |
-0.124 |
6.897 |
0.004 |
z |
0.000 |
0.004 |
7.620 |
<r2> (average value of r
2) Å
2
<r2> |
29.481 |
(<r2>)1/2 |
5.430 |