GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498162
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: -784.018070606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -1.3110 -0.9723 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949

JOB |

Energies

Energy Value Units
SCF Done: -784.018070606 Eh
Zero-point correction 0.171953 Eh
Thermal correction to Energy 0.190124 Eh
Thermal correction to Enthalpy 0.191068 Eh
Thermal correction to Gibbs Free Energy 0.124836 Eh
Sum of electronic and zero-point Energies -783.846117 Eh
Sum of electronic and thermal Energies -783.827947 Eh
Sum of electronic and thermal Enthalpies -783.827003 Eh
Sum of electronic and thermal Free Energies -783.893234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -1.3110 -0.9723 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949

JOB |

Energies

Energy Value Units
SCF Done: -784.018070606 Eh

Energy Value Units
HF -784.0180706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -1.3110 -0.9723 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949

JOB |

Energies

Energy Value Units
SCF Done: -784.018070606 Eh

Energy Value Units
HF -784.0180706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -1.3110 -0.9723 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949

JOB |

Energies

Energy Value Units
SCF Done: -784.056768000 Eh

Energy Value Units
HF -784.056768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 -1.0785 -0.7859 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7512 -51.5021 -49.6629 -6.0556 -3.8667 -4.6569

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