GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498267
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -784.018408296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.0467 -0.0885 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436

JOB |

Energies

Energy Value Units
SCF Done: -784.018408296 Eh
Zero-point correction 0.171980 Eh
Thermal correction to Energy 0.190477 Eh
Thermal correction to Enthalpy 0.191422 Eh
Thermal correction to Gibbs Free Energy 0.124714 Eh
Sum of electronic and zero-point Energies -783.846429 Eh
Sum of electronic and thermal Energies -783.827931 Eh
Sum of electronic and thermal Enthalpies -783.826987 Eh
Sum of electronic and thermal Free Energies -783.893694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.0467 -0.0885 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436

JOB |

Energies

Energy Value Units
SCF Done: -784.018408296 Eh

Energy Value Units
HF -784.0184083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.0467 -0.0885 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436

JOB |

Energies

Energy Value Units
SCF Done: -784.018408296 Eh

Energy Value Units
HF -784.0184083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.0467 -0.0885 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436

JOB |

Energies

Energy Value Units
SCF Done: -784.057000727 Eh

Energy Value Units
HF -784.0570007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5667 0.0917 -0.1920 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8646 -33.8474 -60.5028 2.0295 -6.8079 12.5990

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