GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498875
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: -458.402239654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -5.6395 -0.2268 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519

JOB |

Energies

Energy Value Units
SCF Done: -458.402239654 Eh
Zero-point correction 0.131188 Eh
Thermal correction to Energy 0.144531 Eh
Thermal correction to Enthalpy 0.145475 Eh
Thermal correction to Gibbs Free Energy 0.092360 Eh
Sum of electronic and zero-point Energies -458.271052 Eh
Sum of electronic and thermal Energies -458.257709 Eh
Sum of electronic and thermal Enthalpies -458.256765 Eh
Sum of electronic and thermal Free Energies -458.309879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -5.6395 -0.2268 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519

JOB |

Energies

Energy Value Units
SCF Done: -458.402239654 Eh

Energy Value Units
HF -458.4022397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -5.6395 -0.2268 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519

JOB |

Energies

Energy Value Units
SCF Done: -458.402239654 Eh

Energy Value Units
HF -458.4022397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -5.6395 -0.2268 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519

JOB |

Energies

Energy Value Units
SCF Done: -458.418005427 Eh

Energy Value Units
HF -458.4180054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -5.2302 -0.2473 5.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5755 -55.3055 -47.0578 -1.6045 1.5149 5.3583

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