GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498923
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: -458.400962516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5883 -1.5549 1.7664 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -458.400962516 Eh
Zero-point correction 0.132305 Eh
Thermal correction to Energy 0.146748 Eh
Thermal correction to Enthalpy 0.147692 Eh
Thermal correction to Gibbs Free Energy 0.092558 Eh
Sum of electronic and zero-point Energies -458.268657 Eh
Sum of electronic and thermal Energies -458.254215 Eh
Sum of electronic and thermal Enthalpies -458.253271 Eh
Sum of electronic and thermal Free Energies -458.308405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5883 -1.5549 1.7664 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -458.400962516 Eh

Energy Value Units
HF -458.4009625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5883 -1.5549 1.7664 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -458.400962516 Eh

Energy Value Units
HF -458.4009625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5883 -1.5549 1.7664 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -458.416933873 Eh

Energy Value Units
HF -458.4169339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2812 -1.4566 1.7358 5.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0357 -51.7717 -50.2967 -4.7569 1.4222 -1.3870

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