Jump to
S2C1
S3C1
S4C1
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.254122 |
Energy at 298.15K | -2264.254594 |
HF Energy | -2263.996368 |
Nuclear repulsion energy | 110.034766 |
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 CCD/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.729 |
P2 |
0.000 |
0.000 |
-1.507 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.254122 |
Energy at 298.15K | -2264.254594 |
HF Energy | -2263.996368 |
Nuclear repulsion energy | 110.034766 |
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 CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.254122 |
Energy at 298.15K | -2264.254594 |
HF Energy | -2263.996368 |
Nuclear repulsion energy | 110.034766 |
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 CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.223543 |
Energy at 298.15K | -2264.224111 |
HF Energy | -2263.924833 |
Nuclear repulsion energy | 117.709116 |
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 CCD/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.682 |
P2 |
0.000 |
0.000 |
-1.409 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability