Jump to
S2C1
S3C1
S4C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -2264.046010 |
Energy at 298.15K | -2264.046464 |
HF Energy | -2263.902602 |
Nuclear repulsion energy | 108.705821 |
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/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.738 |
P2 |
0.000 |
0.000 |
-1.525 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -2264.046010 |
Energy at 298.15K | -2264.046464 |
HF Energy | -2263.902602 |
Nuclear repulsion energy | 108.705821 |
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/6-311G*
Geometric Data calculated at CISD/6-311G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -2264.046010 |
Energy at 298.15K | -2264.046464 |
HF Energy | -2263.902602 |
Nuclear repulsion energy | 108.705821 |
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/6-311G*
Geometric Data calculated at CISD/6-311G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -2264.007253 |
Energy at 298.15K | -2264.007809 |
HF Energy | -2263.832455 |
Nuclear repulsion energy | 116.707157 |
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/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.688 |
P2 |
0.000 |
0.000 |
-1.421 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability