Jump to
S2C1
S3C1
S4C1
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2264.358134 |
Energy at 298.15K | -2264.358531 |
HF Energy | -2264.019741 |
Nuclear repulsion energy | 100.897355 |
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(T)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.795 |
P2 |
0.000 |
0.000 |
-1.644 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2264.358134 |
Energy at 298.15K | -2264.358531 |
HF Energy | -2264.019741 |
Nuclear repulsion energy | 100.897355 |
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(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2264.358134 |
Energy at 298.15K | -2264.358531 |
HF Energy | -2264.019741 |
Nuclear repulsion energy | 100.897355 |
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(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2264.335073 |
Energy at 298.15K | -2264.335634 |
HF Energy | -2263.929826 |
Nuclear repulsion energy | 117.951047 |
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(T)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.680 |
P2 |
0.000 |
0.000 |
-1.406 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability