GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498245
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: -784.016899302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7260 0.5838 0.9166 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649

JOB |

Energies

Energy Value Units
SCF Done: -784.016899302 Eh
Zero-point correction 0.172425 Eh
Thermal correction to Energy 0.190743 Eh
Thermal correction to Enthalpy 0.191687 Eh
Thermal correction to Gibbs Free Energy 0.124931 Eh
Sum of electronic and zero-point Energies -783.844474 Eh
Sum of electronic and thermal Energies -783.826156 Eh
Sum of electronic and thermal Enthalpies -783.825212 Eh
Sum of electronic and thermal Free Energies -783.891968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7260 0.5838 0.9166 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5691 -41.4555 -56.6562 5.5103 1.2509 -6.0649

JOB |

Energies

Energy Value Units
SCF Done: -784.016899302 Eh

Energy Value Units
HF -784.0168993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7260 0.5838 0.9166 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649

JOB |

Energies

Energy Value Units
SCF Done: -784.016899302 Eh

Energy Value Units
HF -784.0168993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7260 0.5838 0.9166 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649

JOB |

Energies

Energy Value Units
SCF Done: -784.055693272 Eh

Energy Value Units
HF -784.0556933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6882 0.5967 0.9725 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
26.8295 -41.3589 -55.9519 5.4467 1.1020 -5.8636

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