Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.860 |
|
|
|
2 |
Mg |
0.701 |
|
|
|
3 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.360 |
-0.949 |
0.000 |
1.015 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.468 |
-1.365 |
0.000 |
y |
-1.365 |
-17.117 |
0.000 |
z |
0.000 |
0.000 |
-16.930 |
|
Traceless |
| x | y | z |
x |
0.556 |
-1.365 |
0.000 |
y |
-1.365 |
-0.418 |
0.000 |
z |
0.000 |
0.000 |
-0.137 |
|
Polar |
3z2-r2 | -0.275 |
x2-y2 | 0.649 |
xy | -1.365 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.928 |
0.230 |
0.001 |
y |
0.230 |
8.998 |
0.002 |
z |
0.001 |
0.002 |
10.094 |
<r2> (average value of r
2) Å
2
<r2> |
30.331 |
(<r2>)1/2 |
5.507 |