Jump to
S2C1
Energy calculated at LSDA/cc-pVDZ
| hartrees |
Energy at 0K | -29.054859 |
Energy at 298.15K | -29.052669 |
HF Energy | -29.054859 |
Nuclear repulsion energy | 3.530723 |
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-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
1.199 |
Be2 |
0.000 |
0.000 |
-1.199 |
Atom - Atom Distances (Å)
|
Be1 |
Be2 |
Be1 | | 2.3980 |
Be2 | 2.3980 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ
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 |
-13.875 |
0.000 |
0.000 |
y |
0.000 |
-13.875 |
0.000 |
z |
0.000 |
0.000 |
-18.380 |
|
Traceless |
| x | y | z |
x |
2.252 |
0.000 |
0.000 |
y |
0.000 |
2.252 |
0.000 |
z |
0.000 |
0.000 |
-4.505 |
|
Polar |
3z2-r2 | -9.009 |
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 |
9.433 |
0.000 |
0.000 |
y |
0.000 |
9.433 |
0.000 |
z |
0.000 |
0.000 |
21.917 |
<r2> (average value of r
2) Å
2
<r2> |
21.105 |
(<r2>)1/2 |
4.594 |
Jump to
S1C1
Energy calculated at LSDA/cc-pVDZ
| hartrees |
Energy at 0K | -29.031591 |
Energy at 298.15K | -29.029625 |
HF Energy | -29.031591 |
Nuclear repulsion energy | 4.212120 |
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-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
1.005 |
Be2 |
0.000 |
0.000 |
-1.005 |
Atom - Atom Distances (Å)
|
Be1 |
Be2 |
Be1 | | 2.0101 |
Be2 | 2.0101 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ
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 |
-12.393 |
0.000 |
0.000 |
y |
0.000 |
-17.597 |
0.000 |
z |
0.000 |
0.000 |
-11.282 |
|
Traceless |
| x | y | z |
x |
2.046 |
0.000 |
0.000 |
y |
0.000 |
-5.759 |
0.000 |
z |
0.000 |
0.000 |
3.713 |
|
Polar |
3z2-r2 | 7.425 |
x2-y2 | 5.203 |
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 |
7.026 |
0.000 |
0.000 |
y |
0.000 |
23.137 |
0.000 |
z |
0.000 |
0.000 |
18.574 |
<r2> (average value of r
2) Å
2
<r2> |
16.674 |
(<r2>)1/2 |
4.083 |