GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498257
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: -784.018477775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8469 3.8695 1.4297 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792

JOB |

Energies

Energy Value Units
SCF Done: -784.018477775 Eh
Zero-point correction 0.172269 Eh
Thermal correction to Energy 0.190743 Eh
Thermal correction to Enthalpy 0.191687 Eh
Thermal correction to Gibbs Free Energy 0.124894 Eh
Sum of electronic and zero-point Energies -783.846209 Eh
Sum of electronic and thermal Energies -783.827735 Eh
Sum of electronic and thermal Enthalpies -783.826791 Eh
Sum of electronic and thermal Free Energies -783.893584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8469 3.8695 1.4297 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3791

JOB |

Energies

Energy Value Units
SCF Done: -784.018477775 Eh

Energy Value Units
HF -784.0184778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8469 3.8695 1.4297 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792

JOB |

Energies

Energy Value Units
SCF Done: -784.018477775 Eh

Energy Value Units
HF -784.0184778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8469 3.8695 1.4297 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792

JOB |

Energies

Energy Value Units
SCF Done: -784.057097416 Eh

Energy Value Units
HF -784.0570974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7304 3.8812 1.5055 6.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2460 -42.0226 -56.0805 1.9748 -9.3935 -6.1935

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