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 |