Jump to
S2C1
Energy calculated at QCISD/3-21G*
| | hartrees |
| Energy at 0K | -4131.191507 |
| Energy at 298.15K | -4131.191281 |
| HF Energy | -4131.008783 |
| Nuclear repulsion energy | 226.295606 |
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 QCISD/3-21G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.197 |
| Ge2 |
0.000 |
0.000 |
-1.197 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3946 |
Ge2 | 2.3946 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G*
| | hartrees |
| Energy at 0K | -4131.168667 |
| Energy at 298.15K | -4131.168416 |
| HF Energy | -4130.967157 |
| Nuclear repulsion energy | 222.583423 |
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 QCISD/3-21G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.217 |
| Ge2 |
0.000 |
0.000 |
-1.217 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4345 |
Ge2 | 2.4345 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability