Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.143 |
0.001 |
-1.078 |
-0.101 |
2 |
P |
0.143 |
-0.001 |
1.076 |
0.101 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.133 |
0.133 |
CHELPG |
|
|
|
|
AIM |
0.000 |
0.000 |
-2.940 |
2.940 |
ESP |
0.000 |
0.000 |
0.780 |
0.780 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.165 |
0.000 |
0.000 |
y |
0.000 |
-19.165 |
0.000 |
z |
0.000 |
0.000 |
-17.739 |
|
Traceless |
| x | y | z |
x |
-0.713 |
0.000 |
0.000 |
y |
0.000 |
-0.713 |
0.000 |
z |
0.000 |
0.000 |
1.426 |
|
Polar |
3z2-r2 | 2.851 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.290 |
0.000 |
0.000 |
y |
0.000 |
3.290 |
0.000 |
z |
0.000 |
0.000 |
5.790 |
<r2> (average value of r
2) Å
2
<r2> |
22.751 |
(<r2>)1/2 |
4.770 |