Jump to
S2C1
Energy calculated at CCSD=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -1978.004926 |
Energy at 298.15K | -1978.005225 |
HF Energy | -1977.663954 |
Nuclear repulsion energy | 62.037326 |
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 CCSD=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.341 |
N2 |
0.000 |
0.000 |
-1.510 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -1977.966396 |
Energy at 298.15K | -1977.966767 |
HF Energy | -1977.554921 |
Nuclear repulsion energy | 66.894418 |
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 CCSD=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.316 |
N2 |
0.000 |
0.000 |
-1.400 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability