GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498255
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: -784.016057136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9161 3.7264 0.3697 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732

JOB |

Energies

Energy Value Units
SCF Done: -784.016057136 Eh
Zero-point correction 0.171597 Eh
Thermal correction to Energy 0.190350 Eh
Thermal correction to Enthalpy 0.191294 Eh
Thermal correction to Gibbs Free Energy 0.123325 Eh
Sum of electronic and zero-point Energies -783.844461 Eh
Sum of electronic and thermal Energies -783.825707 Eh
Sum of electronic and thermal Enthalpies -783.824763 Eh
Sum of electronic and thermal Free Energies -783.892732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9161 3.7264 0.3697 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732

JOB |

Energies

Energy Value Units
SCF Done: -784.016057136 Eh

Energy Value Units
HF -784.0160571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9161 3.7264 0.3697 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732

JOB |

Energies

Energy Value Units
SCF Done: -784.016057136 Eh

Energy Value Units
HF -784.0160571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9161 3.7264 0.3697 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732

JOB |

Energies

Energy Value Units
SCF Done: -784.054722511 Eh

Energy Value Units
HF -784.0547225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7338 3.7594 0.4251 8.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7186 -45.5815 -56.0440 9.1724 -3.4382 4.7392

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