Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.063 |
|
|
|
2 |
H |
-0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.260 |
0.260 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.886 |
0.000 |
0.000 |
y |
0.000 |
4.886 |
0.000 |
z |
0.000 |
0.000 |
3.391 |
<r2> (average value of r
2) Å
2
<r2> |
6.479 |
(<r2>)1/2 |
2.545 |