Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.632 |
|
|
|
2 |
O |
-0.353 |
|
|
|
3 |
Cl |
-0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.208 |
1.284 |
0.000 |
1.763 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.686 |
-1.841 |
0.000 |
y |
-1.841 |
-30.484 |
0.000 |
z |
0.000 |
0.000 |
-28.265 |
|
Traceless |
| x | y | z |
x |
-4.312 |
-1.841 |
0.000 |
y |
-1.841 |
0.491 |
0.000 |
z |
0.000 |
0.000 |
3.820 |
|
Polar |
3z2-r2 | 7.641 |
x2-y2 | -3.202 |
xy | -1.841 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.147 |
1.500 |
0.000 |
y |
1.500 |
5.610 |
0.000 |
z |
0.000 |
0.000 |
2.542 |
<r2> (average value of r
2) Å
2
<r2> |
82.560 |
(<r2>)1/2 |
9.086 |