GENERAL INFO

Title: /pKa_prediction_attempts/hydronium_6-311++G2d2p hydronium_sol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478718
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: H3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.8279737431 Eh
Zero-point correction 0.034937 Eh
Thermal correction to Energy 0.037818 Eh
Thermal correction to Enthalpy 0.038762 Eh
Thermal correction to Gibbs Free Energy 0.015812 Eh
Sum of electronic and zero-point Energies -76.793037 Eh
Sum of electronic and thermal Energies -76.790156 Eh
Sum of electronic and thermal Enthalpies -76.789211 Eh
Sum of electronic and thermal Free Energies -76.812162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8655 3.3285 0.9979 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
4.5590 -0.3013 -6.5904 -4.0639 -1.1781 0.7468

JOB |

Energies

Energy Value Units
SCF Done: -76.8279737431 Eh
Zero-point correction 0.034937 Eh
Thermal correction to Energy 0.037818 Eh
Thermal correction to Enthalpy 0.038762 Eh
Thermal correction to Gibbs Free Energy 0.015812 Eh
Sum of electronic and zero-point Energies -76.793037 Eh
Sum of electronic and thermal Energies -76.790156 Eh
Sum of electronic and thermal Enthalpies -76.789211 Eh
Sum of electronic and thermal Free Energies -76.812162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8655 3.3285 0.9979 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
4.5590 -0.3013 -6.5904 -4.0639 -1.1781 0.7468

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