GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498295
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: -784.017164849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2309 7.3365 -0.7278 8.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528

JOB |

Energies

Energy Value Units
SCF Done: -784.017164849 Eh
Zero-point correction 0.172422 Eh
Thermal correction to Energy 0.190848 Eh
Thermal correction to Enthalpy 0.191792 Eh
Thermal correction to Gibbs Free Energy 0.124363 Eh
Sum of electronic and zero-point Energies -783.844743 Eh
Sum of electronic and thermal Energies -783.826317 Eh
Sum of electronic and thermal Enthalpies -783.825373 Eh
Sum of electronic and thermal Free Energies -783.892802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2309 7.3365 -0.7278 8.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528

JOB |

Energies

Energy Value Units
SCF Done: -784.017164849 Eh

Energy Value Units
HF -784.0171648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2309 7.3365 -0.7278 8.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528

JOB |

Energies

Energy Value Units
SCF Done: -784.017164849 Eh

Energy Value Units
HF -784.0171648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2309 7.3365 -0.7278 8.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528

JOB |

Energies

Energy Value Units
SCF Done: -784.055896313 Eh

Energy Value Units
HF -784.0558963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2129 7.4349 -0.7006 8.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9701 -43.9437 -46.1472 5.0642 -3.4907 -4.5044

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