Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.128 |
|
|
-0.216 |
2 |
H |
-0.064 |
|
|
0.108 |
3 |
H |
-0.064 |
|
|
0.108 |
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 |
-1.102 |
1.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
-1.027 |
1.027 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.197 |
0.000 |
0.000 |
y |
0.000 |
-14.807 |
0.000 |
z |
0.000 |
0.000 |
-16.509 |
|
Traceless |
| x | y | z |
x |
0.461 |
0.000 |
0.000 |
y |
0.000 |
1.045 |
0.000 |
z |
0.000 |
0.000 |
-1.507 |
|
Polar |
3z2-r2 | -3.014 |
x2-y2 | -0.389 |
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 |
2.032 |
0.000 |
0.000 |
y |
0.000 |
3.376 |
0.000 |
z |
0.000 |
0.000 |
2.722 |
<r2> (average value of r
2) Å
2
<r2> |
13.644 |
(<r2>)1/2 |
3.694 |