All results from a given calculation for BeMg (Beryllium Magnesium)
using model chemistry: QCISD(TQ)/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at QCISD(TQ)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -214.268952 |
Energy at 298.15K | |
HF Energy | -214.182732 |
Nuclear repulsion energy | 7.667723 |
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 QCISD(TQ)/aug-cc-pVQZ
Geometric Data calculated at QCISD(TQ)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-2.485 |
Mg2 |
0.000 |
0.000 |
0.828 |
Atom - Atom Distances (Å)
|
Be1 |
Mg2 |
Be1 | | 3.3129 |
Mg2 | 3.3129 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability