GENERAL INFO

Title: /pKa_prediction_attempts/hydronium_6-311++G2d2p hydronium_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478717
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

JOB |

Energies

Energy Value Units
SCF Done: -76.7339642204 Eh
Zero-point correction 0.034502 Eh
Thermal correction to Energy 0.037404 Eh
Thermal correction to Enthalpy 0.038348 Eh
Thermal correction to Gibbs Free Energy 0.015367 Eh
Sum of electronic and zero-point Energies -76.699462 Eh
Sum of electronic and thermal Energies -76.696561 Eh
Sum of electronic and thermal Enthalpies -76.695617 Eh
Sum of electronic and thermal Free Energies -76.718597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8557 3.3410 0.8293 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
4.6280 -0.1870 -6.5810 -4.0732 -1.0093 0.5792

JOB |

Energies

Energy Value Units
SCF Done: -76.7339642204 Eh
Zero-point correction 0.034502 Eh
Thermal correction to Energy 0.037404 Eh
Thermal correction to Enthalpy 0.038348 Eh
Thermal correction to Gibbs Free Energy 0.015367 Eh
Sum of electronic and zero-point Energies -76.699462 Eh
Sum of electronic and thermal Energies -76.696561 Eh
Sum of electronic and thermal Enthalpies -76.695617 Eh
Sum of electronic and thermal Free Energies -76.718597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8557 3.3410 0.8293 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
4.6280 -0.1870 -6.5810 -4.0732 -1.0093 0.5792

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