Jump to
S2C1
Energy calculated at B3LYP/LANL2DZ
| hartrees |
Energy at 0K | -3.909782 |
Energy at 298.15K | -3.909283 |
HF Energy | -3.909782 |
Nuclear repulsion energy | 1.668689 |
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 B3LYP/LANL2DZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.427 |
Al2 |
0.000 |
0.000 |
-1.427 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 2.8541 |
Al2 | 2.8541 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ
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 |
-20.427 |
0.000 |
0.000 |
y |
0.000 |
-27.768 |
0.000 |
z |
0.000 |
0.000 |
-29.749 |
|
Traceless |
| x | y | z |
x |
8.332 |
0.000 |
0.000 |
y |
0.000 |
-2.680 |
0.000 |
z |
0.000 |
0.000 |
-5.652 |
|
Polar |
3z2-r2 | -11.304 |
x2-y2 | 7.341 |
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 |
10.650 |
0.000 |
0.000 |
y |
0.000 |
7.306 |
0.000 |
z |
0.000 |
0.000 |
27.832 |
<r2> (average value of r
2) Å
2
<r2> |
28.446 |
(<r2>)1/2 |
5.333 |
Jump to
S1C1
Energy calculated at B3LYP/LANL2DZ
| hartrees |
Energy at 0K | -3.896093 |
Energy at 298.15K | -3.895528 |
Nuclear repulsion energy | 1.480688 |
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 B3LYP/LANL2DZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.608 |
Al2 |
0.000 |
0.000 |
-1.608 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 3.2165 |
Al2 | 3.2165 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ
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 |
-20.756 |
0.000 |
0.000 |
y |
0.000 |
-20.756 |
0.000 |
z |
0.000 |
0.000 |
-41.842 |
|
Traceless |
| x | y | z |
x |
10.543 |
0.000 |
0.000 |
y |
0.000 |
10.543 |
0.000 |
z |
0.000 |
0.000 |
-21.086 |
|
Polar |
3z2-r2 | -42.172 |
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 |
11.729 |
0.000 |
0.000 |
y |
0.000 |
11.729 |
0.000 |
z |
0.000 |
0.000 |
32.544 |
<r2> (average value of r
2) Å
2
<r2> |
32.873 |
(<r2>)1/2 |
5.733 |