Jump to
S2C1
Energy calculated at CCD/6-31G**
| | hartrees |
| Energy at 0K | -4146.598573 |
| Energy at 298.15K | -4146.598330 |
| HF Energy | -4146.455876 |
| Nuclear repulsion energy | 226.956053 |
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/6-31G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.194 |
| Ge2 |
0.000 |
0.000 |
-1.194 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3876 |
Ge2 | 2.3876 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-31G**
| | hartrees |
| Energy at 0K | -4146.575179 |
| Energy at 298.15K | -4146.574911 |
| HF Energy | -4146.413614 |
| Nuclear repulsion energy | 223.058196 |
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/6-31G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.215 |
| Ge2 |
0.000 |
0.000 |
-1.215 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4293 |
Ge2 | 2.4293 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability