Jump to
S2C1
Energy calculated at MP4/TZVP
| hartrees |
Energy at 0K | -69.135624 |
Energy at 298.15K | -69.134640 |
HF Energy | -68.999435 |
Nuclear repulsion energy | 9.093686 |
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 MP4/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.037 |
N2 |
0.000 |
0.000 |
0.592 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/TZVP
| hartrees |
Energy at 0K | -69.115917 |
Energy at 298.15K | -69.115003 |
HF Energy | -68.904020 |
Nuclear repulsion energy | 9.728172 |
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 MP4/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.969 |
N2 |
0.000 |
0.000 |
0.554 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability