Jump to
S2C1
Energy calculated at QCISD/3-21G
| | hartrees |
| Energy at 0K | -4130.741009 |
| Energy at 298.15K | -4130.740693 |
| HF Energy | -4130.650353 |
| Nuclear repulsion energy | 215.630008 |
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 |
1.256 |
| Ge2 |
0.000 |
0.000 |
-1.256 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.5130 |
Ge2 | 2.5130 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G
| | hartrees |
| Energy at 0K | -4130.721767 |
| Energy at 298.15K | -4130.721412 |
| HF Energy | -4130.613573 |
| Nuclear repulsion energy | 210.618830 |
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 |
1.286 |
| Ge2 |
0.000 |
0.000 |
-1.286 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.5728 |
Ge2 | 2.5728 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability