Jump to
S2C1
S3C1
S4C1
Energy calculated at MP3=FULL/3-21G
| hartrees |
Energy at 0K | -2252.907519 |
Energy at 298.15K | -2252.907933 |
HF Energy | -2252.826034 |
Nuclear repulsion energy | 104.212526 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.770 |
P2 |
0.000 |
0.000 |
-1.591 |
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/3-21G
| hartrees |
Energy at 0K | -2252.907519 |
Energy at 298.15K | -2252.907933 |
HF Energy | -2252.826034 |
Nuclear repulsion energy | 104.212526 |
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/3-21G
Geometric Data calculated at MP3=FULL/3-21G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at MP3=FULL/3-21G
| hartrees |
Energy at 0K | -2252.907519 |
Energy at 298.15K | -2252.907933 |
HF Energy | -2252.826034 |
Nuclear repulsion energy | 104.212526 |
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/3-21G
Geometric Data calculated at MP3=FULL/3-21G
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at MP3=FULL/3-21G
| hartrees |
Energy at 0K | -2252.874546 |
Energy at 298.15K | -2252.875075 |
HF Energy | -2252.756085 |
Nuclear repulsion energy | 114.723633 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.699 |
P2 |
0.000 |
0.000 |
-1.445 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability