Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.775 |
|
|
|
2 |
O |
-0.613 |
|
|
|
3 |
Cl |
-0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.640 |
0.650 |
0.000 |
1.764 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.321 |
1.320 |
0.000 |
y |
1.320 |
7.637 |
-0.000 |
z |
0.000 |
-0.000 |
4.649 |
<r2> (average value of r
2) Å
2
<r2> |
82.435 |
(<r2>)1/2 |
9.079 |