Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.062 |
|
|
|
| 2 |
N |
-0.062 |
|
|
|
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 |
-1.310 |
1.310 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.774 |
0.000 |
0.000 |
| y |
0.000 |
-10.774 |
0.000 |
| z |
0.000 |
0.000 |
-10.181 |
|
| Traceless |
| | x | y | z |
| x |
-0.296 |
0.000 |
0.000 |
| y |
0.000 |
-0.296 |
0.000 |
| z |
0.000 |
0.000 |
0.593 |
|
| Polar |
| 3z2-r2 | 1.186 |
| 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 |
1.890 |
0.000 |
0.000 |
| y |
0.000 |
1.890 |
0.000 |
| z |
0.000 |
0.000 |
3.427 |
<r2> (average value of r
2) Å
2
| <r2> |
11.041 |
| (<r2>)1/2 |
3.323 |