Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.255 |
|
|
|
2 |
Br |
0.144 |
|
|
|
3 |
Cl |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.149 |
-1.004 |
0.000 |
1.015 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.678 |
1.934 |
0.000 |
y |
1.934 |
-34.817 |
0.000 |
z |
0.000 |
0.000 |
-36.637 |
|
Traceless |
| x | y | z |
x |
3.050 |
1.934 |
0.000 |
y |
1.934 |
-0.160 |
0.000 |
z |
0.000 |
0.000 |
-2.890 |
|
Polar |
3z2-r2 | -5.780 |
x2-y2 | 2.140 |
xy | 1.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.300 |
2.542 |
0.000 |
y |
2.542 |
5.169 |
0.000 |
z |
0.000 |
0.000 |
2.475 |
<r2> (average value of r
2) Å
2
<r2> |
138.528 |
(<r2>)1/2 |
11.770 |