GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498231
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: -784.018084333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 3.9210 1.3760 5.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129

JOB |

Energies

Energy Value Units
SCF Done: -784.018084333 Eh
Zero-point correction 0.172120 Eh
Thermal correction to Energy 0.190503 Eh
Thermal correction to Enthalpy 0.191447 Eh
Thermal correction to Gibbs Free Energy 0.125392 Eh
Sum of electronic and zero-point Energies -783.845964 Eh
Sum of electronic and thermal Energies -783.827581 Eh
Sum of electronic and thermal Enthalpies -783.826637 Eh
Sum of electronic and thermal Free Energies -783.892693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 3.9210 1.3760 5.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129

JOB |

Energies

Energy Value Units
SCF Done: -784.018084333 Eh

Energy Value Units
HF -784.0180843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 3.9210 1.3760 5.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129

JOB |

Energies

Energy Value Units
SCF Done: -784.018084333 Eh

Energy Value Units
HF -784.0180843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 3.9210 1.3760 5.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9910 -39.7083 -62.9447 -3.9647 -3.7344 3.8129

JOB |

Energies

Energy Value Units
SCF Done: -784.056650105 Eh

Energy Value Units
HF -784.0566501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7303 3.9539 1.1913 5.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8962 -39.5823 -62.1032 -4.0061 -3.5464 3.6111

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