Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.454 |
|
|
|
| 2 |
O |
-0.802 |
|
|
|
| 3 |
O |
-0.660 |
|
|
|
| 4 |
H |
0.356 |
|
|
|
| 5 |
H |
0.371 |
|
|
|
| 6 |
C |
-0.102 |
|
|
|
| 7 |
H |
0.118 |
|
|
|
| 8 |
H |
0.141 |
|
|
|
| 9 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-3.101 |
1.022 |
-0.520 |
3.306 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.697 |
2.074 |
-5.765 |
| y |
2.074 |
-18.809 |
1.812 |
| z |
-5.765 |
1.812 |
-19.166 |
|
| Traceless |
| | x | y | z |
| x |
-0.710 |
2.074 |
-5.765 |
| y |
2.074 |
0.622 |
1.812 |
| z |
-5.765 |
1.812 |
0.088 |
|
| Polar |
| 3z2-r2 | 0.175 |
| x2-y2 | -0.888 |
| xy | 2.074 |
| xz | -5.765 |
| yz | 1.812 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |