GENERAL INFO

Title: /bases/aug_cc_pvtz/HCl opt_HCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101837
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: HCl
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
Cl1 H2 1.283911

Total SCF energy

Value Units
Total Energy -460.77526904 Eh
Nuclear Repulsion 6.96308975 Eh
Electronic Energy -467.73835879 Eh
One Electron Energy -649.71590792 Eh
Two Electron Energy 181.97754913 Eh
Potential Energy -920.32590774 Eh
Kinetic Energy 459.55063870 Eh
Virial Ratio 2.00266484

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00000 -0.00000 -0.00000
z -1.21888 0.78187 -0.43701
μ [Debye] 1.11079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.77526904 Eh
Dispersion correction -0.000562 Eh
Final Single Point Energy -460.77586683 Eh
Nuclear Repulsion 6.96308975 Eh
Zero point vibrational energy 0.00669716 Eh
Total enthalpy -460.765865 Eh
Electronic entropy 0 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00311166 Eh
Translational entropy 0.01744233 Eh
Final entropy 0.02055399 Eh
Final Gibbs free energy -460.786419 Eh

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