GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498911
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: -458.400164628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 3.3995 3.1927 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.400164628 Eh
Zero-point correction 0.130734 Eh
Thermal correction to Energy 0.145943 Eh
Thermal correction to Enthalpy 0.146888 Eh
Thermal correction to Gibbs Free Energy 0.087871 Eh
Sum of electronic and zero-point Energies -458.269431 Eh
Sum of electronic and thermal Energies -458.254221 Eh
Sum of electronic and thermal Enthalpies -458.253277 Eh
Sum of electronic and thermal Free Energies -458.312294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 3.3995 3.1927 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.400164628 Eh

Energy Value Units
HF -458.4001646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 3.3995 3.1927 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.400164628 Eh

Energy Value Units
HF -458.4001646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 3.3995 3.1927 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.416067256 Eh

Energy Value Units
HF -458.4160673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 3.1860 3.0194 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1722 -51.2886 -42.8005 6.1148 -4.4971 -9.1229

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