Jump to
S2C1
S3C1
S4C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -2262.089968 |
Energy at 298.15K | -2262.090444 |
HF Energy | -2261.905009 |
Nuclear repulsion energy | 109.666962 |
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 CCSD=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.732 |
P2 |
0.000 |
0.000 |
-1.512 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -2262.089968 |
Energy at 298.15K | -2262.090444 |
HF Energy | -2261.905009 |
Nuclear repulsion energy | 109.666962 |
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 CCSD=FULL/6-31G*
Geometric Data calculated at CCSD=FULL/6-31G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -2262.089968 |
Energy at 298.15K | -2262.090444 |
HF Energy | -2261.905009 |
Nuclear repulsion energy | 109.666962 |
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 CCSD=FULL/6-31G*
Geometric Data calculated at CCSD=FULL/6-31G*
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -2262.060294 |
Energy at 298.15K | -2262.060861 |
HF Energy | -2261.835359 |
Nuclear repulsion energy | 116.976713 |
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 CCSD=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.686 |
P2 |
0.000 |
0.000 |
-1.418 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability