Jump to
S2C1
Energy calculated at B3PW91/6-31G
| hartrees |
Energy at 0K | -484.667139 |
Energy at 298.15K | -484.666748 |
HF Energy | -484.667139 |
Nuclear repulsion energy | 35.041333 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3PW91/6-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.276 |
Al2 |
0.000 |
0.000 |
-1.276 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 2.5522 |
Al2 | 2.5522 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.000 |
|
|
|
2 |
Al |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.666 |
0.000 |
0.000 |
y |
0.000 |
-29.666 |
0.000 |
z |
0.000 |
0.000 |
-22.338 |
|
Traceless |
| x | y | z |
x |
-3.664 |
0.000 |
0.000 |
y |
0.000 |
-3.664 |
0.000 |
z |
0.000 |
0.000 |
7.328 |
|
Polar |
3z2-r2 | 14.656 |
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 |
-17.664 |
0.000 |
0.000 |
y |
0.000 |
-17.664 |
0.000 |
z |
0.000 |
0.000 |
24.780 |
<r2> (average value of r
2) Å
2
<r2> |
59.341 |
(<r2>)1/2 |
7.703 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G
| hartrees |
Energy at 0K | -484.655083 |
Energy at 298.15K | -484.654536 |
Nuclear repulsion energy | 28.619869 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3PW91/6-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.562 |
Al2 |
0.000 |
0.000 |
-1.562 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 3.1248 |
Al2 | 3.1248 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.000 |
|
|
|
2 |
Al |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.635 |
0.000 |
0.000 |
y |
0.000 |
-23.635 |
0.000 |
z |
0.000 |
0.000 |
-44.865 |
|
Traceless |
| x | y | z |
x |
10.615 |
0.000 |
0.000 |
y |
0.000 |
10.615 |
0.000 |
z |
0.000 |
0.000 |
-21.231 |
|
Polar |
3z2-r2 | -42.462 |
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 |
13.243 |
0.000 |
0.000 |
y |
0.000 |
13.243 |
0.000 |
z |
0.000 |
0.000 |
32.395 |
<r2> (average value of r
2) Å
2
<r2> |
82.650 |
(<r2>)1/2 |
9.091 |