Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.634 |
|
|
-0.267 |
| 2 |
H |
0.233 |
|
|
0.223 |
| 3 |
P |
0.401 |
|
|
0.044 |
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 |
-0.855 |
0.855 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
0.000 |
0.000 |
-0.807 |
0.807 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.983 |
0.000 |
0.000 |
| y |
0.000 |
-19.983 |
0.000 |
| z |
0.000 |
0.000 |
-16.749 |
|
| Traceless |
| | x | y | z |
| x |
-1.617 |
0.000 |
0.000 |
| y |
0.000 |
-1.617 |
0.000 |
| z |
0.000 |
0.000 |
3.234 |
|
| Polar |
| 3z2-r2 | 6.469 |
| 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 |
2.166 |
0.000 |
0.000 |
| y |
0.000 |
2.166 |
0.000 |
| z |
0.000 |
0.000 |
5.579 |
<r2> (average value of r
2) Å
2
| <r2> |
27.699 |
| (<r2>)1/2 |
5.263 |