Title: ea_20250717_o58e4_AsGaH6_AsH3_GaH3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5837
Program: Orca 6.0.1 - RELEASE
Author: Andrew, Wang
Formula: H6AsGa
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
As1 H3 1.518524
As1 H4 1.518506
As1 H2 1.518512
As1 Ga5 2.725439
Ga5 H7 1.579414
Ga5 H8 1.579373
Ga5 H6 1.579416

Total SCF energy

Value Units
Total Energy -4162.48481255248225 Eh
Nuclear Repulsion 467.18060498323644 Eh
Electronic Energy -4629.66539643326360 Eh
One Electron Energy -6727.51220170824217 Eh
Two Electron Energy 2097.84680527497858 Eh
Potential Energy -8325.77876579577787 Eh
Kinetic Energy 4163.29395324329653 Eh
Virial Ratio 1.99980564891648

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4162.48481255 Eh
Nuclear Repulsion 467.18060498 Eh
Zero point vibrational energy 0.04358114 Eh

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