GENERAL INFO

Title: /bases/cc_pvtz_d3bj/OH opt_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101852
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: HO
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

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 0.971620

Total SCF energy

Value Units
Total Energy -75.79035034 Eh
Nuclear Repulsion 4.38484205 Eh
Electronic Energy -80.17519240 Eh
One Electron Energy -117.03725082 Eh
Two Electron Energy 36.86205843 Eh
Potential Energy -151.43261632 Eh
Kinetic Energy 75.64226598 Eh
Virial Ratio 2.00195769

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.85667 -0.43975 0.41693
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 1.05974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -75.79035034 Eh
Dispersion correction -0.00024577 Eh
Final Single Point Energy -75.79062436 Eh
Nuclear Repulsion 4.38484205 Eh
Zero point vibrational energy 0.00815659 Eh
Total enthalpy -75.77916311 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.00255415 Eh
Translational entropy 0.01636225 Eh
Final entropy 0.0189164 Eh
Final Gibbs free energy -75.79807951 Eh

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