GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498321
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: -784.016872465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 2.3333 0.2413 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934

JOB |

Energies

Energy Value Units
SCF Done: -784.016872465 Eh
Zero-point correction 0.172373 Eh
Thermal correction to Energy 0.190987 Eh
Thermal correction to Enthalpy 0.191931 Eh
Thermal correction to Gibbs Free Energy 0.124031 Eh
Sum of electronic and zero-point Energies -783.844499 Eh
Sum of electronic and thermal Energies -783.825885 Eh
Sum of electronic and thermal Enthalpies -783.824941 Eh
Sum of electronic and thermal Free Energies -783.892842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 2.3333 0.2413 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934

JOB |

Energies

Energy Value Units
SCF Done: -784.016872465 Eh

Energy Value Units
HF -784.0168725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 2.3333 0.2413 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934

JOB |

Energies

Energy Value Units
SCF Done: -784.016872465 Eh

Energy Value Units
HF -784.0168725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 2.3333 0.2413 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934

JOB |

Energies

Energy Value Units
SCF Done: -784.055586216 Eh

Energy Value Units
HF -784.0555862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3699 2.3559 0.1323 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
33.7967 -44.9585 -60.2226 3.0476 -1.3484 -2.6106

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