Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.676 |
|
|
|
2 |
O |
-0.296 |
|
|
|
3 |
Cl |
-0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.206 |
3.220 |
0.000 |
3.226 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.477 |
-1.888 |
0.000 |
y |
-1.888 |
-28.067 |
0.000 |
z |
0.000 |
0.000 |
-25.111 |
|
Traceless |
| x | y | z |
x |
-3.888 |
-1.888 |
0.000 |
y |
-1.888 |
-0.274 |
0.000 |
z |
0.000 |
0.000 |
4.162 |
|
Polar |
3z2-r2 | 8.323 |
x2-y2 | -2.409 |
xy | -1.888 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.525 |
1.282 |
0.000 |
y |
1.282 |
3.324 |
0.000 |
z |
0.000 |
0.000 |
0.927 |
<r2> (average value of r
2) Å
2
<r2> |
83.237 |
(<r2>)1/2 |
9.123 |