Jump to
S2C1
S3C1
S4C1
Energy calculated at QCISD/6-31+G**
| hartrees |
Energy at 0K | -2262.064285 |
Energy at 298.15K | -2262.064765 |
HF Energy | -2261.914431 |
Nuclear repulsion energy | 109.661314 |
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 QCISD/6-31+G**
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 QCISD/6-31+G**
| hartrees |
Energy at 0K | -2262.064285 |
Energy at 298.15K | -2262.064765 |
HF Energy | -2261.914431 |
Nuclear repulsion energy | 109.661314 |
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 QCISD/6-31+G**
Geometric Data calculated at QCISD/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at QCISD/6-31+G**
| hartrees |
Energy at 0K | -2262.064285 |
Energy at 298.15K | -2262.064765 |
HF Energy | -2261.914431 |
Nuclear repulsion energy | 109.661314 |
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 QCISD/6-31+G**
Geometric Data calculated at QCISD/6-31+G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at QCISD/6-31+G**
| hartrees |
Energy at 0K | -2262.037360 |
Energy at 298.15K | -2262.037919 |
HF Energy | -2261.845695 |
Nuclear repulsion energy | 116.211872 |
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 QCISD/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.690 |
P2 |
0.000 |
0.000 |
-1.427 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability