GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498164
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: -784.014742903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 2.0106 -0.7039 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -784.014742903 Eh
Zero-point correction 0.171449 Eh
Thermal correction to Energy 0.190568 Eh
Thermal correction to Enthalpy 0.191512 Eh
Thermal correction to Gibbs Free Energy 0.120720 Eh
Sum of electronic and zero-point Energies -783.843294 Eh
Sum of electronic and thermal Energies -783.824175 Eh
Sum of electronic and thermal Enthalpies -783.823231 Eh
Sum of electronic and thermal Free Energies -783.894023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 2.0106 -0.7039 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -784.014742903 Eh

Energy Value Units
HF -784.0147429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 2.0106 -0.7039 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -784.014742903 Eh

Energy Value Units
HF -784.0147429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 2.0106 -0.7039 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -784.053454825 Eh

Energy Value Units
HF -784.0534548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 2.0556 -0.7804 2.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
44.3802 -38.0923 -55.4431 -4.8149 6.8233 1.9863

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