Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.107 |
|
|
|
2 |
O |
-0.019 |
|
|
|
3 |
I |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.093 |
-0.076 |
0.000 |
0.120 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.982 |
-1.076 |
0.000 |
y |
-1.076 |
-30.904 |
0.000 |
z |
0.000 |
0.000 |
-30.912 |
|
Traceless |
| x | y | z |
x |
-2.074 |
-1.076 |
0.000 |
y |
-1.076 |
1.043 |
0.000 |
z |
0.000 |
0.000 |
1.031 |
|
Polar |
3z2-r2 | 2.063 |
x2-y2 | -2.078 |
xy | -1.076 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.974 |
-0.423 |
0.000 |
y |
-0.423 |
11.601 |
0.000 |
z |
0.000 |
0.000 |
1.080 |
<r2> (average value of r
2) Å
2
<r2> |
71.204 |
(<r2>)1/2 |
8.438 |