Jump to
S2C1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
| hartrees |
Energy at 0K | -2164.690319 |
Energy at 298.15K | |
HF Energy | -2164.650860 |
Nuclear repulsion energy | 79.465935 |
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=FULLultrafine/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.891 |
Ga2 |
0.000 |
0.000 |
0.793 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.6836 |
Ga2 | 2.6836 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
| hartrees |
Energy at 0K | -2164.674972 |
Energy at 298.15K | |
HF Energy | -2164.633979 |
Nuclear repulsion energy | 71.145786 |
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=FULLultrafine/6-31+G**
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.112 |
Ga2 |
0.000 |
0.000 |
0.886 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.9975 |
Ga2 | 2.9975 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability