GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498462
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.148611784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 3.6878 -0.9162 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -783.148611784 Eh
Zero-point correction 0.149418 Eh
Thermal correction to Energy 0.167592 Eh
Thermal correction to Enthalpy 0.168536 Eh
Thermal correction to Gibbs Free Energy 0.103948 Eh
Sum of electronic and zero-point Energies -782.999194 Eh
Sum of electronic and thermal Energies -782.981020 Eh
Sum of electronic and thermal Enthalpies -782.980076 Eh
Sum of electronic and thermal Free Energies -783.044664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 3.6878 -0.9162 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -783.148611784 Eh

Energy Value Units
HF -783.1486118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 3.6878 -0.9162 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -783.148611784 Eh

Energy Value Units
HF -783.1486118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 3.6878 -0.9162 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -783.186248187 Eh

Energy Value Units
HF -783.1862482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8721 3.5478 -0.9384 4.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1710 -79.4281 -72.5139 1.4769 -5.3345 1.8764

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