Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.060 |
|
|
|
2 |
O |
-0.411 |
|
|
|
3 |
H |
0.352 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.644 |
-1.462 |
0.000 |
2.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.731 |
1.675 |
0.000 |
y |
1.675 |
-11.889 |
0.000 |
z |
0.000 |
0.000 |
-11.816 |
|
Traceless |
| x | y | z |
x |
2.122 |
1.675 |
0.000 |
y |
1.675 |
-1.116 |
0.000 |
z |
0.000 |
0.000 |
-1.006 |
|
Polar |
3z2-r2 | -2.012 |
x2-y2 | 2.159 |
xy | 1.675 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.978 |
0.194 |
0.000 |
y |
0.194 |
2.788 |
0.000 |
z |
0.000 |
0.000 |
1.811 |
<r2> (average value of r
2) Å
2
<r2> |
14.973 |
(<r2>)1/2 |
3.870 |