Jump to
S2C1
S3C1
S4C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -2264.235977 |
Energy at 298.15K | -2264.236444 |
HF Energy | -2263.945110 |
Nuclear repulsion energy | 108.964136 |
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(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.736 |
P2 |
0.000 |
0.000 |
-1.522 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -2264.235977 |
Energy at 298.15K | -2264.236444 |
HF Energy | -2263.945110 |
Nuclear repulsion energy | 108.964136 |
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 QCISD(T)/TZVP
Geometric Data calculated at QCISD(T)/TZVP
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -2264.235977 |
Energy at 298.15K | -2264.236444 |
HF Energy | -2263.945110 |
Nuclear repulsion energy | 108.964136 |
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 QCISD(T)/TZVP
Geometric Data calculated at QCISD(T)/TZVP
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -2264.212946 |
Energy at 298.15K | -2264.213486 |
HF Energy | -2263.874678 |
Nuclear repulsion energy | 115.979241 |
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(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.692 |
P2 |
0.000 |
0.000 |
-1.430 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability