GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498907
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: -458.399852012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -1.6908 0.6464 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229

JOB |

Energies

Energy Value Units
SCF Done: -458.399852012 Eh
Zero-point correction 0.130139 Eh
Thermal correction to Energy 0.145791 Eh
Thermal correction to Enthalpy 0.146735 Eh
Thermal correction to Gibbs Free Energy 0.085535 Eh
Sum of electronic and zero-point Energies -458.269713 Eh
Sum of electronic and thermal Energies -458.254061 Eh
Sum of electronic and thermal Enthalpies -458.253117 Eh
Sum of electronic and thermal Free Energies -458.314317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -1.6908 0.6464 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229

JOB |

Energies

Energy Value Units
SCF Done: -458.399852012 Eh

Energy Value Units
HF -458.399852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -1.6908 0.6464 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229

JOB |

Energies

Energy Value Units
SCF Done: -458.399852012 Eh

Energy Value Units
HF -458.399852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -1.6908 0.6464 3.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229

JOB |

Energies

Energy Value Units
SCF Done: -458.415750068 Eh

Energy Value Units
HF -458.4157501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1570 -1.6733 0.5888 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4795 -61.3649 -44.1664 4.3317 -2.7464 0.8318

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