Jump to
S2C1
S3C1
S4C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -2262.035420 |
Energy at 298.15K | -2262.035922 |
HF Energy | -2261.913951 |
Nuclear repulsion energy | 111.561946 |
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 MP2/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.719 |
P2 |
0.000 |
0.000 |
-1.486 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -2262.035420 |
Energy at 298.15K | -2262.035922 |
HF Energy | -2261.913951 |
Nuclear repulsion energy | 111.561946 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -2262.035420 |
Energy at 298.15K | -2262.035922 |
HF Energy | -2261.913951 |
Nuclear repulsion energy | 111.561946 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -2262.012434 |
Energy at 298.15K | -2262.013067 |
HF Energy | -2261.844754 |
Nuclear repulsion energy | 119.591945 |
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 MP2/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.671 |
P2 |
0.000 |
0.000 |
-1.387 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability