Jump to
S2C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -29.322872 |
Energy at 298.15K | -29.320595 |
HF Energy | -29.322872 |
Nuclear repulsion energy | 3.386734 |
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 B3PW91/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
1.250 |
Be2 |
0.000 |
0.000 |
-1.250 |
Atom - Atom Distances (Å)
|
Be1 |
Be2 |
Be1 | | 2.5000 |
Be2 | 2.5000 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
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 |
-13.843 |
0.000 |
0.000 |
y |
0.000 |
-13.843 |
0.000 |
z |
0.000 |
0.000 |
-18.130 |
|
Traceless |
| x | y | z |
x |
2.144 |
0.000 |
0.000 |
y |
0.000 |
2.144 |
0.000 |
z |
0.000 |
0.000 |
-4.287 |
|
Polar |
3z2-r2 | -8.575 |
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 |
9.705 |
0.000 |
0.000 |
y |
0.000 |
9.705 |
0.000 |
z |
0.000 |
0.000 |
23.493 |
<r2> (average value of r
2) Å
2
<r2> |
22.039 |
(<r2>)1/2 |
4.695 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -29.303390 |
Energy at 298.15K | -29.301419 |
HF Energy | -29.303390 |
Nuclear repulsion energy | 4.208994 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G**
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