GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498223
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: -784.018618711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 0.8642 1.1468 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382

JOB |

Energies

Energy Value Units
SCF Done: -784.018618711 Eh
Zero-point correction 0.172650 Eh
Thermal correction to Energy 0.190879 Eh
Thermal correction to Enthalpy 0.191824 Eh
Thermal correction to Gibbs Free Energy 0.125962 Eh
Sum of electronic and zero-point Energies -783.845968 Eh
Sum of electronic and thermal Energies -783.827739 Eh
Sum of electronic and thermal Enthalpies -783.826795 Eh
Sum of electronic and thermal Free Energies -783.892657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 0.8642 1.1468 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382

JOB |

Energies

Energy Value Units
SCF Done: -784.018618711 Eh

Energy Value Units
HF -784.0186187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 0.8642 1.1468 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382

JOB |

Energies

Energy Value Units
SCF Done: -784.018618711 Eh

Energy Value Units
HF -784.0186187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 0.8642 1.1468 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382

JOB |

Energies

Energy Value Units
SCF Done: -784.057269328 Eh

Energy Value Units
HF -784.0572693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5099 1.0349 1.1740 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7655 -41.4859 -60.7450 -2.2459 -0.2664 -4.5852

Report data Creative Commons License
This HTML file Creative Commons License