GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498235
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: -784.018468939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 1.2695 -1.4060 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303

JOB |

Energies

Energy Value Units
SCF Done: -784.018468939 Eh
Zero-point correction 0.172502 Eh
Thermal correction to Energy 0.190662 Eh
Thermal correction to Enthalpy 0.191606 Eh
Thermal correction to Gibbs Free Energy 0.125830 Eh
Sum of electronic and zero-point Energies -783.845967 Eh
Sum of electronic and thermal Energies -783.827807 Eh
Sum of electronic and thermal Enthalpies -783.826863 Eh
Sum of electronic and thermal Free Energies -783.892639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 1.2695 -1.4060 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303

JOB |

Energies

Energy Value Units
SCF Done: -784.018468939 Eh

Energy Value Units
HF -784.0184689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 1.2695 -1.4060 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303

JOB |

Energies

Energy Value Units
SCF Done: -784.018468939 Eh

Energy Value Units
HF -784.0184689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 1.2695 -1.4060 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303

JOB |

Energies

Energy Value Units
SCF Done: -784.057103602 Eh

Energy Value Units
HF -784.0571036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3790 1.4511 -1.4590 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0392 -50.7737 -51.5530 -2.7473 0.2414 4.4922

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