Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.838 |
|
|
|
2 |
Be |
-1.017 |
|
|
|
3 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.112 |
-0.368 |
0.000 |
1.171 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.782 |
1.613 |
-0.002 |
y |
1.613 |
-12.970 |
-0.003 |
z |
-0.002 |
-0.003 |
-11.892 |
|
Traceless |
| x | y | z |
x |
1.649 |
1.613 |
-0.002 |
y |
1.613 |
-1.633 |
-0.003 |
z |
-0.002 |
-0.003 |
-0.016 |
|
Polar |
3z2-r2 | -0.032 |
x2-y2 | 2.188 |
xy | 1.613 |
xz | -0.002 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
14.378 |
(<r2>)1/2 |
3.792 |