Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.044 |
|
|
|
2 |
O |
-0.426 |
|
|
|
3 |
H |
0.382 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.927 |
-1.015 |
0.000 |
2.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.267 |
1.760 |
0.000 |
y |
1.760 |
-11.467 |
0.000 |
z |
0.000 |
0.000 |
-11.224 |
|
Traceless |
| x | y | z |
x |
2.078 |
1.760 |
0.000 |
y |
1.760 |
-1.222 |
0.000 |
z |
0.000 |
0.000 |
-0.857 |
|
Polar |
3z2-r2 | -1.713 |
x2-y2 | 2.200 |
xy | 1.760 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.119 |
0.354 |
0.000 |
y |
0.354 |
2.118 |
0.000 |
z |
0.000 |
0.000 |
0.509 |
<r2> (average value of r
2) Å
2
<r2> |
15.816 |
(<r2>)1/2 |
3.977 |