Jump to
S2C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -1968.217465 |
Energy at 298.15K | -1968.217827 |
HF Energy | -1968.080276 |
Nuclear repulsion energy | 60.443635 |
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 CCD/3-21G*
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
Jump to
S1C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -1968.159317 |
Energy at 298.15K | -1968.159645 |
HF Energy | -1967.971644 |
Nuclear repulsion energy | 65.144476 |
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 CCD/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.325 |
N2 |
0.000 |
0.000 |
-1.438 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability