Jump to
S2C1
S3C1
S4C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2265.580508 |
Energy at 298.15K | -2265.580966 |
HF Energy | -2265.519764 |
Nuclear repulsion energy | 108.604675 |
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 B2PLYP=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.739 |
P2 |
0.000 |
0.000 |
-1.527 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
S4C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2265.580508 |
Energy at 298.15K | -2265.580966 |
HF Energy | -2265.519764 |
Nuclear repulsion energy | 108.604675 |
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 B2PLYP=FULL/aug-cc-pVDZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S4C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2265.580508 |
Energy at 298.15K | -2265.580966 |
HF Energy | -2265.519764 |
Nuclear repulsion energy | 108.604675 |
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 B2PLYP=FULL/aug-cc-pVDZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S3C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2265.551593 |
Energy at 298.15K | -2265.552155 |
HF Energy | -2265.471801 |
Nuclear repulsion energy | 116.851158 |
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 B2PLYP=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.687 |
P2 |
0.000 |
0.000 |
-1.419 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability