GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498891
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: -458.399860049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -1.7133 2.5614 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -458.399860049 Eh
Zero-point correction 0.130320 Eh
Thermal correction to Energy 0.145869 Eh
Thermal correction to Enthalpy 0.146813 Eh
Thermal correction to Gibbs Free Energy 0.086011 Eh
Sum of electronic and zero-point Energies -458.269540 Eh
Sum of electronic and thermal Energies -458.253991 Eh
Sum of electronic and thermal Enthalpies -458.253047 Eh
Sum of electronic and thermal Free Energies -458.313849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -1.7133 2.5614 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -458.399860049 Eh

Energy Value Units
HF -458.39986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -1.7133 2.5614 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -458.399860049 Eh

Energy Value Units
HF -458.39986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -1.7133 2.5614 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -458.415768946 Eh

Energy Value Units
HF -458.4157689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1915 -1.6990 2.4387 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8254 -60.1823 -39.2939 -4.8463 8.7957 -1.0499

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