GENERAL INFO

Title: /bases/aug_cc_pvtz/H3O opt_H3O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101843
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: H3O
Calculation type: Geometry optimization
Method: DFT ( B3LYP )

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 0.974129
O1 H3 0.974180
O1 H4 0.974180

Total SCF energy

Value Units
Total Energy -76.69894691 Eh
Nuclear Repulsion 13.98572052 Eh
Electronic Energy -90.68466744 Eh
One Electron Energy -128.70178733 Eh
Two Electron Energy 38.01711989 Eh
Potential Energy -152.98144129 Eh
Kinetic Energy 76.28249437 Eh
Virial Ratio 2.00545935

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00000 -0.00000 -0.00000
y 0.00019 -0.00098 -0.00079
z 0.00000 0.00000 0.00000
μ [Debye] 0.00201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.69894691 Eh
Dispersion correction -0.00106131 Eh
Final Single Point Energy -76.70000925 Eh
Nuclear Repulsion 13.98572052 Eh
Zero point vibrational energy 0.03254083 Eh
Total enthalpy -76.66368546 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000701 Eh
Rotational entropy 0.00531145 Eh
Translational entropy 0.01652091 Eh
Final entropy 0.02183937 Eh
Final Gibbs free energy -76.68552483 Eh

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