Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.802 |
|
|
|
2 |
Mg |
0.439 |
|
|
|
3 |
H |
0.363 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.125 |
-1.366 |
0.000 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.391 |
-2.493 |
0.000 |
y |
-2.493 |
-18.052 |
0.000 |
z |
0.000 |
0.000 |
-16.912 |
|
Traceless |
| x | y | z |
x |
2.091 |
-2.493 |
0.000 |
y |
-2.493 |
-1.901 |
0.000 |
z |
0.000 |
0.000 |
-0.190 |
|
Polar |
3z2-r2 | -0.381 |
x2-y2 | 2.662 |
xy | -2.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.105 |
-0.148 |
0.004 |
y |
-0.148 |
7.847 |
-0.007 |
z |
0.004 |
-0.007 |
7.858 |
<r2> (average value of r
2) Å
2
<r2> |
30.135 |
(<r2>)1/2 |
5.490 |