GENERAL INFO

Title: /Fragment HF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337089
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: HF
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 H2 0.920274

Total SCF energy

Value Units
Total Energy -100.44921168 Eh
Nuclear Repulsion 5.41203963 Eh
Electronic Energy -105.86125131 Eh
One Electron Energy -150.89045831 Eh
Two Electron Energy 45.02920700 Eh
Potential Energy -200.66716364 Eh
Kinetic Energy 100.21795196 Eh
Virial Ratio 2.00230757

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.86284 0.09405 -0.76879
y 0.00000 0.00000 0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.95412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -100.44921168 Eh
Final Single Point Energy -100.45122622
Nuclear Repulsion 5.41203963 Eh
Zero point vibrational energy 0.00950724 Eh
Total enthalpy -100.43841432 Eh
Final Gibbs free energy -100.45812154 Eh

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