GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498945
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -459.315762619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4893 -1.2186 2.1363 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462

JOB |

Energies

Energy Value Units
SCF Done: -459.315762619 Eh
Zero-point correction 0.156240 Eh
Thermal correction to Energy 0.171433 Eh
Thermal correction to Enthalpy 0.172377 Eh
Thermal correction to Gibbs Free Energy 0.113290 Eh
Sum of electronic and zero-point Energies -459.159523 Eh
Sum of electronic and thermal Energies -459.144330 Eh
Sum of electronic and thermal Enthalpies -459.143385 Eh
Sum of electronic and thermal Free Energies -459.202472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4893 -1.2186 2.1363 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8783 -30.6746 -31.7696 -6.8740 1.1874 3.4462

JOB |

Energies

Energy Value Units
SCF Done: -459.315762619 Eh

Energy Value Units
HF -459.3157626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4893 -1.2186 2.1363 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462

JOB |

Energies

Energy Value Units
SCF Done: -459.315762619 Eh

Energy Value Units
HF -459.3157626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4893 -1.2186 2.1363 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462

JOB |

Energies

Energy Value Units
SCF Done: -459.332479297 Eh

Energy Value Units
HF -459.3324793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2862 -1.1867 2.0246 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
14.9094 -30.3258 -31.3640 -6.6470 1.1357 3.2945

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