GENERAL INFO

Title: /funcionais/m06/OH opt_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101798
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: HO
Calculation type: Geometry optimization Minimum
Method: DFT ( M06 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 H2 0.967426

Total SCF energy

Value Units
Total Energy -75.77360017 Eh
Nuclear Repulsion 4.40981007 Eh
Electronic Energy -80.18341024 Eh
One Electron Energy -116.52446686 Eh
Two Electron Energy 36.34105663 Eh
Potential Energy -151.48214210 Eh
Kinetic Energy 75.70854193 Eh
Virial Ratio 2.00085932

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.85297 -0.19614 0.65684
y 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 1.66955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -75.77360017 Eh
Final Single Point Energy -75.77365516 Eh
Nuclear Repulsion 4.40981007 Eh
Zero point vibrational energy 0.00856145 Eh
Total enthalpy -75.76178905 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.00254598 Eh
Translational entropy 0.01636225 Eh
Final entropy 0.01890823 Eh
Final Gibbs free energy -75.78069729 Eh

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