Jump to
S2C1
S3C1
S4C1
Energy calculated at MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.373377 |
Energy at 298.15K | -2264.373889 |
HF Energy | -2263.995241 |
Nuclear repulsion energy | 111.844782 |
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 MP4=FULL/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.717 |
P2 |
0.000 |
0.000 |
-1.483 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.373377 |
Energy at 298.15K | -2264.373889 |
HF Energy | -2263.995241 |
Nuclear repulsion energy | 111.844782 |
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 MP4=FULL/aug-cc-pVTZ
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.373377 |
Energy at 298.15K | -2264.373889 |
HF Energy | -2263.995241 |
Nuclear repulsion energy | 111.844782 |
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 MP4=FULL/aug-cc-pVTZ
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.357105 |
Energy at 298.15K | -2264.357714 |
HF Energy | -2263.923990 |
Nuclear repulsion energy | 119.049626 |
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 MP4=FULL/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.674 |
P2 |
0.000 |
0.000 |
-1.393 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability