Jump to
S2C1
Energy calculated at QCISD/6-31+G**
| hartrees |
Energy at 0K | -440.421984 |
Energy at 298.15K | -440.422300 |
HF Energy | -440.153874 |
Nuclear repulsion energy | |
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 QCISD/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.616 |
F2 |
0.000 |
0.000 |
-1.027 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31+G**
| hartrees |
Energy at 0K | -440.369848 |
Energy at 298.15K | -440.370168 |
Nuclear repulsion energy | 43.643344 |
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 QCISD/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.614 |
F2 |
0.000 |
0.000 |
-1.023 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability