Jump to
S2C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -69.157975 |
Energy at 298.15K | -69.157005 |
HF Energy | -69.003901 |
Nuclear repulsion energy | 9.275096 |
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 MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.017 |
N2 |
0.000 |
0.000 |
0.581 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -69.137647 |
Energy at 298.15K | -69.136732 |
HF Energy | -68.911749 |
Nuclear repulsion energy | 9.955830 |
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 MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.947 |
N2 |
0.000 |
0.000 |
0.541 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability