GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498178
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: -784.017097250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -3.7819 -3.6364 5.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778

JOB |

Energies

Energy Value Units
SCF Done: -784.017097250 Eh
Zero-point correction 0.172658 Eh
Thermal correction to Energy 0.190981 Eh
Thermal correction to Enthalpy 0.191925 Eh
Thermal correction to Gibbs Free Energy 0.125497 Eh
Sum of electronic and zero-point Energies -783.844440 Eh
Sum of electronic and thermal Energies -783.826116 Eh
Sum of electronic and thermal Enthalpies -783.825172 Eh
Sum of electronic and thermal Free Energies -783.891600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -3.7819 -3.6364 5.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778

JOB |

Energies

Energy Value Units
SCF Done: -784.017097250 Eh

Energy Value Units
HF -784.0170973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -3.7819 -3.6364 5.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778

JOB |

Energies

Energy Value Units
SCF Done: -784.017097250 Eh

Energy Value Units
HF -784.0170973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -3.7819 -3.6364 5.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778

JOB |

Energies

Energy Value Units
SCF Done: -784.055840382 Eh

Energy Value Units
HF -784.0558404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -3.8950 -3.4695 5.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
24.2688 -52.1018 -47.6589 6.1326 11.2005 0.7491

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