Jump to
S2C1
Energy calculated at LSDA/cc-pVTZ
| hartrees |
Energy at 0K | -29.060801 |
Energy at 298.15K | -29.058617 |
HF Energy | -29.060801 |
Nuclear repulsion energy | 3.555436 |
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 LSDA/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
1.191 |
Be2 |
0.000 |
0.000 |
-1.191 |
Atom - Atom Distances (Å)
|
Be1 |
Be2 |
Be1 | | 2.3814 |
Be2 | 2.3814 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.000 |
|
|
|
2 |
Be |
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 |
-13.798 |
0.000 |
0.000 |
y |
0.000 |
-13.798 |
0.000 |
z |
0.000 |
0.000 |
-18.659 |
|
Traceless |
| x | y | z |
x |
2.431 |
0.000 |
0.000 |
y |
0.000 |
2.431 |
0.000 |
z |
0.000 |
0.000 |
-4.861 |
|
Polar |
3z2-r2 | -9.722 |
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 |
9.665 |
0.000 |
0.000 |
y |
0.000 |
9.665 |
0.000 |
z |
0.000 |
0.000 |
23.417 |
<r2> (average value of r
2) Å
2
<r2> |
20.972 |
(<r2>)1/2 |
4.580 |
Jump to
S1C1
Energy calculated at LSDA/cc-pVTZ
| hartrees |
Energy at 0K | -29.039125 |
Energy at 298.15K | -29.037162 |
HF Energy | -29.039125 |
Nuclear repulsion energy | 4.247325 |
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 LSDA/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.997 |
Be2 |
0.000 |
0.000 |
-0.997 |
Atom - Atom Distances (Å)
|
Be1 |
Be2 |
Be1 | | 1.9935 |
Be2 | 1.9935 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.000 |
|
|
|
2 |
Be |
0.000 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.714 |
0.000 |
0.000 |
y |
0.000 |
-12.345 |
0.000 |
z |
0.000 |
0.000 |
-11.384 |
|
Traceless |
| x | y | z |
x |
-5.850 |
0.000 |
0.000 |
y |
0.000 |
2.204 |
0.000 |
z |
0.000 |
0.000 |
3.646 |
|
Polar |
3z2-r2 | 7.292 |
x2-y2 | -5.369 |
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 |
25.531 |
0.000 |
0.000 |
y |
0.000 |
7.244 |
0.000 |
z |
0.000 |
0.000 |
19.326 |
<r2> (average value of r
2) Å
2
<r2> |
16.576 |
(<r2>)1/2 |
4.071 |