GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498919
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: -458.402422359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 -2.7110 -0.9096 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446

JOB |

Energies

Energy Value Units
SCF Done: -458.402422359 Eh
Zero-point correction 0.131679 Eh
Thermal correction to Energy 0.145863 Eh
Thermal correction to Enthalpy 0.146807 Eh
Thermal correction to Gibbs Free Energy 0.090749 Eh
Sum of electronic and zero-point Energies -458.270744 Eh
Sum of electronic and thermal Energies -458.256560 Eh
Sum of electronic and thermal Enthalpies -458.255616 Eh
Sum of electronic and thermal Free Energies -458.311674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 -2.7110 -0.9096 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446

JOB |

Energies

Energy Value Units
SCF Done: -458.402422359 Eh

Energy Value Units
HF -458.4024224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 -2.7110 -0.9096 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446

JOB |

Energies

Energy Value Units
SCF Done: -458.402422359 Eh

Energy Value Units
HF -458.4024224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 -2.7110 -0.9096 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446

JOB |

Energies

Energy Value Units
SCF Done: -458.418374408 Eh

Energy Value Units
HF -458.4183744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7140 -2.4585 -0.8724 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1301 -60.4959 -50.4966 -2.7204 -9.4439 -2.9367

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