GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498869
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: -458.400561875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9532 3.0246 -0.3346 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968

JOB |

Energies

Energy Value Units
SCF Done: -458.400561875 Eh
Zero-point correction 0.130775 Eh
Thermal correction to Energy 0.146036 Eh
Thermal correction to Enthalpy 0.146980 Eh
Thermal correction to Gibbs Free Energy 0.087520 Eh
Sum of electronic and zero-point Energies -458.269787 Eh
Sum of electronic and thermal Energies -458.254526 Eh
Sum of electronic and thermal Enthalpies -458.253582 Eh
Sum of electronic and thermal Free Energies -458.313042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9532 3.0246 -0.3346 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968

JOB |

Energies

Energy Value Units
SCF Done: -458.400561875 Eh

Energy Value Units
HF -458.4005619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9532 3.0246 -0.3346 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968

JOB |

Energies

Energy Value Units
SCF Done: -458.400561875 Eh

Energy Value Units
HF -458.4005619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9532 3.0246 -0.3346 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968

JOB |

Energies

Energy Value Units
SCF Done: -458.416424738 Eh

Energy Value Units
HF -458.4164247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7619 2.8332 -0.3179 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7001 -49.6232 -45.0197 0.2082 -1.1648 -1.3889

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