Jump to
S2C1
Energy calculated at CCD/3-21G*
| | hartrees |
| Energy at 0K | -4131.188110 |
| Energy at 298.15K | -4131.187888 |
| HF Energy | -4131.008869 |
| Nuclear repulsion energy | 226.658674 |
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 D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.195 |
| Ge2 |
0.000 |
0.000 |
-1.195 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3907 |
Ge2 | 2.3907 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G*
| | hartrees |
| Energy at 0K | -4131.164756 |
| Energy at 298.15K | -4131.164511 |
| HF Energy | -4130.967314 |
| Nuclear repulsion energy | 223.174354 |
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 D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.214 |
| Ge2 |
0.000 |
0.000 |
-1.214 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4280 |
Ge2 | 2.4280 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability