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S2C1
Energy calculated at MP2/6-31G(2df,p)
| hartrees |
Energy at 0K | -1976.013086 |
Energy at 298.15K | -1976.013403 |
HF Energy | -1975.838635 |
Nuclear repulsion energy | 60.428029 |
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 MP2/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.350 |
N2 |
0.000 |
0.000 |
-1.550 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-31G(2df,p)
| hartrees |
Energy at 0K | -1975.968298 |
Energy at 298.15K | -1975.968663 |
HF Energy | -1975.727947 |
Nuclear repulsion energy | 67.248241 |
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 MP2/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.315 |
N2 |
0.000 |
0.000 |
-1.393 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability