Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.067 |
|
|
|
| 2 |
H |
-0.033 |
|
|
|
| 3 |
H |
-0.033 |
|
|
|
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 |
-0.465 |
0.465 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-6.587 |
0.000 |
0.000 |
| y |
0.000 |
-8.460 |
0.000 |
| z |
0.000 |
0.000 |
-9.507 |
|
| Traceless |
| | x | y | z |
| x |
2.397 |
0.000 |
0.000 |
| y |
0.000 |
-0.413 |
0.000 |
| z |
0.000 |
0.000 |
-1.984 |
|
| Polar |
| 3z2-r2 | -3.968 |
| x2-y2 | 1.873 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.738 |
0.000 |
0.000 |
| y |
0.000 |
2.831 |
0.000 |
| z |
0.000 |
0.000 |
2.851 |
<r2> (average value of r
2) Å
2
| <r2> |
7.759 |
| (<r2>)1/2 |
2.785 |