Jump to
S2C1
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -478.790658 |
Energy at 298.15K | -478.790392 |
HF Energy | -478.790658 |
Nuclear repulsion energy | 37.579443 |
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 B1B95/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.190 |
Al2 |
0.000 |
0.000 |
-1.190 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 2.3798 |
Al2 | 2.3798 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
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 |
-15.313 |
0.000 |
0.000 |
y |
0.000 |
-18.091 |
0.000 |
z |
0.000 |
0.000 |
-21.154 |
|
Traceless |
| x | y | z |
x |
4.310 |
0.000 |
0.000 |
y |
0.000 |
0.142 |
0.000 |
z |
0.000 |
0.000 |
-4.452 |
|
Polar |
3z2-r2 | -8.904 |
x2-y2 | 2.778 |
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 |
3.416 |
0.000 |
0.000 |
y |
0.000 |
2.478 |
0.000 |
z |
0.000 |
0.000 |
7.965 |
<r2> (average value of r
2) Å
2
<r2> |
48.171 |
(<r2>)1/2 |
6.940 |
Jump to
S1C1
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -478.785563 |
Energy at 298.15K | -478.785286 |
Nuclear repulsion energy | 34.871267 |
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 B1B95/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
1.282 |
Al2 |
0.000 |
0.000 |
-1.282 |
Atom - Atom Distances (Å)
|
Al1 |
Al2 |
Al1 | | 2.5646 |
Al2 | 2.5646 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
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 |
-15.434 |
0.000 |
0.000 |
y |
0.000 |
-15.434 |
0.000 |
z |
0.000 |
0.000 |
-26.647 |
|
Traceless |
| x | y | z |
x |
5.606 |
0.000 |
0.000 |
y |
0.000 |
5.606 |
0.000 |
z |
0.000 |
0.000 |
-11.212 |
|
Polar |
3z2-r2 | -22.425 |
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 |
3.758 |
0.000 |
0.000 |
y |
0.000 |
3.758 |
0.000 |
z |
0.000 |
0.000 |
5.406 |
<r2> (average value of r
2) Å
2
<r2> |
54.726 |
(<r2>)1/2 |
7.398 |