GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498913
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: -458.400158370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3872 0.3075 -2.5392 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181

JOB |

Energies

Energy Value Units
SCF Done: -458.400158370 Eh
Zero-point correction 0.130799 Eh
Thermal correction to Energy 0.145973 Eh
Thermal correction to Enthalpy 0.146918 Eh
Thermal correction to Gibbs Free Energy 0.087657 Eh
Sum of electronic and zero-point Energies -458.269359 Eh
Sum of electronic and thermal Energies -458.254185 Eh
Sum of electronic and thermal Enthalpies -458.253241 Eh
Sum of electronic and thermal Free Energies -458.312502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3872 0.3075 -2.5392 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181

JOB |

Energies

Energy Value Units
SCF Done: -458.400158370 Eh

Energy Value Units
HF -458.4001584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3872 0.3075 -2.5392 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181

JOB |

Energies

Energy Value Units
SCF Done: -458.400158370 Eh

Energy Value Units
HF -458.4001584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3872 0.3075 -2.5392 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181

JOB |

Energies

Energy Value Units
SCF Done: -458.416077510 Eh

Energy Value Units
HF -458.4160775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0747 0.2895 -2.4051 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4749 -61.6224 -41.7840 3.9281 7.5394 8.9622

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