Jump to
S2C1
S3C1
S4C1
Energy calculated at CISD/6-31G
| hartrees |
Energy at 0K | -2261.905873 |
Energy at 298.15K | -2261.906293 |
HF Energy | -2261.829287 |
Nuclear repulsion energy | 105.218815 |
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 CISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.763 |
P2 |
0.000 |
0.000 |
-1.576 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CISD/6-31G
| hartrees |
Energy at 0K | -2261.905873 |
Energy at 298.15K | -2261.906293 |
HF Energy | -2261.829287 |
Nuclear repulsion energy | 105.218815 |
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 CISD/6-31G
Geometric Data calculated at CISD/6-31G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CISD/6-31G
| hartrees |
Energy at 0K | -2261.905873 |
Energy at 298.15K | -2261.906293 |
HF Energy | -2261.829287 |
Nuclear repulsion energy | 105.218815 |
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 CISD/6-31G
Geometric Data calculated at CISD/6-31G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CISD/6-31G
| hartrees |
Energy at 0K | -2261.870761 |
Energy at 298.15K | -2261.871294 |
HF Energy | -2261.758056 |
Nuclear repulsion energy | 114.221310 |
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 CISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.702 |
P2 |
0.000 |
0.000 |
-1.452 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability