Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.280 |
|
|
|
| 2 |
O |
-0.550 |
|
|
|
| 3 |
O |
-0.355 |
|
|
|
| 4 |
C |
-0.162 |
|
|
|
| 5 |
C |
-0.177 |
|
|
|
| 6 |
H |
0.258 |
|
|
|
| 7 |
H |
0.094 |
|
|
|
| 8 |
H |
0.141 |
|
|
|
| 9 |
H |
0.117 |
|
|
|
| 10 |
H |
0.133 |
|
|
|
| 11 |
H |
0.112 |
|
|
|
| 12 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.875 |
-0.050 |
-1.143 |
3.095 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.802 |
-0.145 |
-5.223 |
| y |
-0.145 |
-24.747 |
0.657 |
| z |
-5.223 |
0.657 |
-26.192 |
|
| Traceless |
| | x | y | z |
| x |
-4.332 |
-0.145 |
-5.223 |
| y |
-0.145 |
3.250 |
0.657 |
| z |
-5.223 |
0.657 |
1.082 |
|
| Polar |
| 3z2-r2 | 2.165 |
| x2-y2 | -5.055 |
| xy | -0.145 |
| xz | -5.223 |
| yz | 0.657 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.783 |
0.134 |
-0.099 |
| y |
0.134 |
5.540 |
-0.038 |
| z |
-0.099 |
-0.038 |
4.994 |
<r2> (average value of r
2) Å
2
| <r2> |
139.929 |
| (<r2>)1/2 |
11.829 |