Jump to
S2C1
S3C1
S4C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -2262.093828 |
Energy at 298.15K | -2262.094322 |
HF Energy | -2261.914099 |
Nuclear repulsion energy | 111.155383 |
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 MP3=FULL/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.722 |
P2 |
0.000 |
0.000 |
-1.492 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -2262.093828 |
Energy at 298.15K | -2262.094322 |
HF Energy | -2261.914099 |
Nuclear repulsion energy | 111.155383 |
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 MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -2262.093828 |
Energy at 298.15K | -2262.094322 |
HF Energy | -2261.914099 |
Nuclear repulsion energy | 111.155383 |
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 MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -2262.062537 |
Energy at 298.15K | -2262.063137 |
HF Energy | -2261.845161 |
Nuclear repulsion energy | 118.814996 |
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 MP3=FULL/6-31+G**
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 |
-1.396 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability