Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.026 |
|
|
|
2 |
H |
0.013 |
|
|
|
3 |
H |
0.013 |
|
|
|
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 |
-0.482 |
0.482 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.751 |
0.000 |
0.000 |
y |
0.000 |
-8.408 |
0.000 |
z |
0.000 |
0.000 |
-9.564 |
|
Traceless |
| x | y | z |
x |
2.235 |
0.000 |
0.000 |
y |
0.000 |
-0.250 |
0.000 |
z |
0.000 |
0.000 |
-1.985 |
|
Polar |
3z2-r2 | -3.970 |
x2-y2 | 1.657 |
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 |
2.944 |
0.000 |
0.000 |
y |
0.000 |
3.080 |
0.000 |
z |
0.000 |
0.000 |
3.258 |
<r2> (average value of r
2) Å
2
<r2> |
7.812 |
(<r2>)1/2 |
2.795 |