Jump to
S2C1
S3C1
S4C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.236735 |
Energy at 298.15K | -2264.237234 |
HF Energy | -2263.995348 |
Nuclear repulsion energy | 111.700501 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.718 |
P2 |
0.000 |
0.000 |
-1.485 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.236735 |
Energy at 298.15K | -2264.237234 |
HF Energy | -2263.995348 |
Nuclear repulsion energy | 111.700501 |
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/aug-cc-pVTZ
Geometric Data calculated at MP2/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.236735 |
Energy at 298.15K | -2264.237234 |
HF Energy | -2263.995348 |
Nuclear repulsion energy | 111.700501 |
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/aug-cc-pVTZ
Geometric Data calculated at MP2/aug-cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2264.217824 |
Energy at 298.15K | -2264.218447 |
HF Energy | -2263.923190 |
Nuclear repulsion energy | 120.006666 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.669 |
P2 |
0.000 |
0.000 |
-1.382 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability