GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498957
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: -459.317748691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -4.2824 0.2772 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891

JOB |

Energies

Energy Value Units
SCF Done: -459.317748691 Eh
Zero-point correction 0.156949 Eh
Thermal correction to Energy 0.172481 Eh
Thermal correction to Enthalpy 0.173425 Eh
Thermal correction to Gibbs Free Energy 0.114130 Eh
Sum of electronic and zero-point Energies -459.160800 Eh
Sum of electronic and thermal Energies -459.145268 Eh
Sum of electronic and thermal Enthalpies -459.144323 Eh
Sum of electronic and thermal Free Energies -459.203619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -4.2824 0.2772 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891

JOB |

Energies

Energy Value Units
SCF Done: -459.317748691 Eh

Energy Value Units
HF -459.3177487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -4.2824 0.2772 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891

JOB |

Energies

Energy Value Units
SCF Done: -459.317748691 Eh

Energy Value Units
HF -459.3177487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -4.2824 0.2772 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891

JOB |

Energies

Energy Value Units
SCF Done: -459.334344862 Eh

Energy Value Units
HF -459.3343449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4979 -4.1404 0.2772 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
4.8271 -24.8756 -30.6155 5.9404 -5.3486 -2.1532

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