Jump to
S2C1
Energy calculated at MP2/TZVP
| hartrees |
Energy at 0K | -800.458775 |
Energy at 298.15K | -800.459030 |
HF Energy | -800.244444 |
Nuclear repulsion energy | 65.787798 |
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 MP2/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.090 |
Cl2 |
0.000 |
0.000 |
0.961 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/TZVP
| hartrees |
Energy at 0K | -800.405562 |
Energy at 298.15K | -800.405838 |
HF Energy | -800.174261 |
Nuclear repulsion energy | 66.605213 |
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 MP2/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.080 |
Cl2 |
0.000 |
0.000 |
0.953 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability