Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.819 |
|
|
|
2 |
O |
-0.664 |
|
|
|
3 |
Cl |
-0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.846 |
0.821 |
0.000 |
2.020 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.660 |
-1.838 |
0.000 |
y |
-1.838 |
-29.739 |
0.000 |
z |
0.000 |
0.000 |
-28.655 |
|
Traceless |
| x | y | z |
x |
-5.463 |
-1.838 |
0.000 |
y |
-1.838 |
1.918 |
0.000 |
z |
0.000 |
0.000 |
3.544 |
|
Polar |
3z2-r2 | 7.089 |
x2-y2 | -4.921 |
xy | -1.838 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.091 |
1.242 |
0.000 |
y |
1.242 |
7.400 |
0.000 |
z |
0.000 |
0.000 |
4.584 |
<r2> (average value of r
2) Å
2
<r2> |
81.450 |
(<r2>)1/2 |
9.025 |