GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498277
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: -784.018921945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 5.6655 2.1078 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033

JOB |

Energies

Energy Value Units
SCF Done: -784.018921945 Eh
Zero-point correction 0.174165 Eh
Thermal correction to Energy 0.191812 Eh
Thermal correction to Enthalpy 0.192756 Eh
Thermal correction to Gibbs Free Energy 0.129389 Eh
Sum of electronic and zero-point Energies -783.844757 Eh
Sum of electronic and thermal Energies -783.827110 Eh
Sum of electronic and thermal Enthalpies -783.826166 Eh
Sum of electronic and thermal Free Energies -783.889533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 5.6655 2.1078 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033

JOB |

Energies

Energy Value Units
SCF Done: -784.018921945 Eh

Energy Value Units
HF -784.0189219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 5.6655 2.1078 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033

JOB |

Energies

Energy Value Units
SCF Done: -784.018921945 Eh

Energy Value Units
HF -784.0189219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 5.6655 2.1078 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033

JOB |

Energies

Energy Value Units
SCF Done: -784.057825761 Eh

Energy Value Units
HF -784.0578258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6083 5.7775 1.9709 6.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2471 -43.4051 -62.7925 -1.6927 -4.5152 1.0740

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