Jump to
S2C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -4777.077890 |
Energy at 298.15K | -4777.073811 |
HF Energy | -4776.970042 |
Nuclear repulsion energy | 260.799967 |
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) |
Se1 |
0.000 |
0.000 |
1.173 |
Se2 |
0.000 |
0.000 |
-1.173 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.3456 |
Se2 | 2.3456 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -4777.053796 |
Energy at 298.15K | -4777.049677 |
Nuclear repulsion energy | 255.996683 |
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) |
Se1 |
0.000 |
0.000 |
1.195 |
Se2 |
0.000 |
0.000 |
-1.195 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.3896 |
Se2 | 2.3896 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability