Jump to
S2C1
S3C1
S4C1
Energy calculated at CCSD=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2264.452605 |
Energy at 298.15K | -2264.453001 |
HF Energy | -2264.019447 |
Nuclear repulsion energy | 101.275672 |
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 CCSD=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.792 |
P2 |
0.000 |
0.000 |
-1.637 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCSD=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2264.452605 |
Energy at 298.15K | -2264.453001 |
HF Energy | -2264.019447 |
Nuclear repulsion energy | 101.275672 |
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 CCSD=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCSD=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2264.452605 |
Energy at 298.15K | -2264.453001 |
HF Energy | -2264.019447 |
Nuclear repulsion energy | 101.275672 |
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 CCSD=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCSD=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -2264.419206 |
Energy at 298.15K | -2264.419774 |
HF Energy | -2263.929171 |
Nuclear repulsion energy | 118.883201 |
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 CCSD=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.675 |
P2 |
0.000 |
0.000 |
-1.395 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability