Jump to
S2C1
S3C1
S4C1
Energy calculated at CCD/6-31G**
| hartrees |
Energy at 0K | -2262.048731 |
Energy at 298.15K | -2262.049205 |
HF Energy | -2261.905040 |
Nuclear repulsion energy | 109.528222 |
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 CCD/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.733 |
P2 |
0.000 |
0.000 |
-1.514 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCD/6-31G**
| hartrees |
Energy at 0K | -2262.048731 |
Energy at 298.15K | -2262.049205 |
HF Energy | -2261.905040 |
Nuclear repulsion energy | 109.528222 |
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 CCD/6-31G**
Geometric Data calculated at CCD/6-31G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCD/6-31G**
| hartrees |
Energy at 0K | -2262.048731 |
Energy at 298.15K | -2262.049205 |
HF Energy | -2261.905040 |
Nuclear repulsion energy | 109.528222 |
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 CCD/6-31G**
Geometric Data calculated at CCD/6-31G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCD/6-31G**
| hartrees |
Energy at 0K | -2262.016223 |
Energy at 298.15K | -2262.016803 |
HF Energy | -2261.835297 |
Nuclear repulsion energy | 117.220502 |
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 CCD/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.685 |
P2 |
0.000 |
0.000 |
-1.415 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability