All results from a given calculation for GeC (Germanium monocarbide)
using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
3Π |
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| | hartrees |
| Energy at 0K | -2114.571027 |
| Energy at 298.15K | |
| HF Energy | -2114.365241 |
| Nuclear repulsion energy | 57.081541 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
0.281 |
| C2 |
0.000 |
0.000 |
-1.499 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability