Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.281 |
|
|
|
2 |
F |
-0.278 |
|
|
|
3 |
H |
0.279 |
|
|
|
4 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.727 |
1.359 |
0.000 |
2.197 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.199 |
1.814 |
0.000 |
y |
1.814 |
-11.867 |
0.000 |
z |
0.000 |
0.000 |
-10.158 |
|
Traceless |
| x | y | z |
x |
-1.186 |
1.814 |
0.000 |
y |
1.814 |
-0.689 |
0.000 |
z |
0.000 |
0.000 |
1.875 |
|
Polar |
3z2-r2 | 3.751 |
x2-y2 | -0.332 |
xy | 1.814 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
19.086 |
(<r2>)1/2 |
4.369 |