Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ca |
1.069 |
|
|
|
2 |
S |
-1.069 |
|
|
|
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 |
13.696 |
13.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.522 |
0.000 |
0.000 |
y |
0.000 |
-30.522 |
0.000 |
z |
0.000 |
0.000 |
-29.446 |
|
Traceless |
| x | y | z |
x |
-0.538 |
0.000 |
0.000 |
y |
0.000 |
-0.538 |
0.000 |
z |
0.000 |
0.000 |
1.076 |
|
Polar |
3z2-r2 | 2.151 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
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