GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498170
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: -784.016876632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 -3.7600 -1.1328 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511

JOB |

Energies

Energy Value Units
SCF Done: -784.016876632 Eh
Zero-point correction 0.171610 Eh
Thermal correction to Energy 0.189512 Eh
Thermal correction to Enthalpy 0.190457 Eh
Thermal correction to Gibbs Free Energy 0.124771 Eh
Sum of electronic and zero-point Energies -783.845266 Eh
Sum of electronic and thermal Energies -783.827364 Eh
Sum of electronic and thermal Enthalpies -783.826420 Eh
Sum of electronic and thermal Free Energies -783.892105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 -3.7600 -1.1328 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511

JOB |

Energies

Energy Value Units
SCF Done: -784.016876632 Eh

Energy Value Units
HF -784.0168766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 -3.7600 -1.1328 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511

JOB |

Energies

Energy Value Units
SCF Done: -784.016876632 Eh

Energy Value Units
HF -784.0168766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 -3.7600 -1.1328 4.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511

JOB |

Energies

Energy Value Units
SCF Done: -784.055671613 Eh

Energy Value Units
HF -784.0556716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4672 -3.5283 -1.0817 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
39.1650 -51.5415 -50.8075 1.2209 -7.0529 -2.3789

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