GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498317
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: -784.017057429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1484 -6.9208 3.4483 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054

JOB |

Energies

Energy Value Units
SCF Done: -784.017057429 Eh
Zero-point correction 0.172396 Eh
Thermal correction to Energy 0.190850 Eh
Thermal correction to Enthalpy 0.191794 Eh
Thermal correction to Gibbs Free Energy 0.124524 Eh
Sum of electronic and zero-point Energies -783.844661 Eh
Sum of electronic and thermal Energies -783.826208 Eh
Sum of electronic and thermal Enthalpies -783.825264 Eh
Sum of electronic and thermal Free Energies -783.892533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1484 -6.9208 3.4483 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054

JOB |

Energies

Energy Value Units
SCF Done: -784.017057429 Eh

Energy Value Units
HF -784.0170574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1484 -6.9208 3.4483 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054

JOB |

Energies

Energy Value Units
SCF Done: -784.017057429 Eh

Energy Value Units
HF -784.0170574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1484 -6.9208 3.4483 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054

JOB |

Energies

Energy Value Units
SCF Done: -784.055801870 Eh

Energy Value Units
HF -784.0558019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0518 -6.8812 3.3002 8.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9282 -42.5649 -57.2795 -7.2822 -4.9003 1.7555

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