Jump to
S2C1
S3C1
S4C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -2253.220972 |
Energy at 298.15K | -2253.221435 |
HF Energy | -2253.055467 |
Nuclear repulsion energy | 109.137255 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.735 |
P2 |
0.000 |
0.000 |
-1.519 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -2253.220972 |
Energy at 298.15K | -2253.221435 |
HF Energy | -2253.055467 |
Nuclear repulsion energy | 109.137255 |
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/3-21G*
Geometric Data calculated at CCD/3-21G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -2253.220972 |
Energy at 298.15K | -2253.221435 |
HF Energy | -2253.055467 |
Nuclear repulsion energy | 109.137255 |
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/3-21G*
Geometric Data calculated at CCD/3-21G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -2253.188838 |
Energy at 298.15K | -2253.189406 |
HF Energy | -2252.985991 |
Nuclear repulsion energy | 117.744592 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.681 |
P2 |
0.000 |
0.000 |
-1.408 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability