All results from a given calculation for GaCl3 (Gallium trichloride)
using model chemistry: CCD/cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at CCD/cc-pVDZ
| hartrees |
Energy at 0K | -3302.414512 |
Energy at 298.15K | |
HF Energy | -3301.909550 |
Nuclear repulsion energy | 516.354742 |
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/cc-pVDZ
Geometric Data calculated at CCD/cc-pVDZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.000 |
Cl2 |
0.000 |
2.133 |
0.000 |
Cl3 |
1.847 |
-1.067 |
0.000 |
Cl4 |
-1.847 |
-1.067 |
0.000 |
Atom - Atom Distances (Å)
|
Ga1 |
Cl2 |
Cl3 |
Cl4 |
Ga1 | | 2.1333 | 2.1333 | 2.1333 |
Cl2 | 2.1333 | | 3.6949 | 3.6949 | Cl3 | 2.1333 | 3.6949 | | 3.6949 | Cl4 | 2.1333 | 3.6949 | 3.6949 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Ga1 |
Cl3 |
120.000 |
|
Cl2 |
Ga1 |
Cl4 |
120.000 |
Cl3 |
Ga1 |
Cl4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability