GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498901
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -458.400788644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1846 -6.0674 -1.3763 7.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710

JOB |

Energies

Energy Value Units
SCF Done: -458.400788644 Eh
Zero-point correction 0.131245 Eh
Thermal correction to Energy 0.145671 Eh
Thermal correction to Enthalpy 0.146615 Eh
Thermal correction to Gibbs Free Energy 0.089896 Eh
Sum of electronic and zero-point Energies -458.269544 Eh
Sum of electronic and thermal Energies -458.255117 Eh
Sum of electronic and thermal Enthalpies -458.254173 Eh
Sum of electronic and thermal Free Energies -458.310892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1846 -6.0674 -1.3763 7.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710

JOB |

Energies

Energy Value Units
SCF Done: -458.400788644 Eh

Energy Value Units
HF -458.4007886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1846 -6.0674 -1.3763 7.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710

JOB |

Energies

Energy Value Units
SCF Done: -458.400788644 Eh

Energy Value Units
HF -458.4007886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1846 -6.0674 -1.3763 7.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710

JOB |

Energies

Energy Value Units
SCF Done: -458.416526204 Eh

Energy Value Units
HF -458.4165262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 -5.6844 -1.4232 7.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2977 -59.6672 -45.7629 -6.8162 -2.0524 4.2973

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