Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.548 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
Cl |
-0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.470 |
1.150 |
0.000 |
1.866 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.550 |
-1.882 |
0.000 |
y |
-1.882 |
-29.840 |
0.000 |
z |
0.000 |
0.000 |
-28.235 |
|
Traceless |
| x | y | z |
x |
-4.513 |
-1.882 |
0.000 |
y |
-1.882 |
1.053 |
0.000 |
z |
0.000 |
0.000 |
3.460 |
|
Polar |
3z2-r2 | 6.920 |
x2-y2 | -3.711 |
xy | -1.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.463 |
1.538 |
0.000 |
y |
1.538 |
6.151 |
0.000 |
z |
0.000 |
0.000 |
2.785 |
<r2> (average value of r
2) Å
2
<r2> |
83.747 |
(<r2>)1/2 |
9.151 |