GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498198
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: -784.015885536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1886 3.1423 0.2680 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597

JOB |

Energies

Energy Value Units
SCF Done: -784.015885536 Eh
Zero-point correction 0.171987 Eh
Thermal correction to Energy 0.190532 Eh
Thermal correction to Enthalpy 0.191477 Eh
Thermal correction to Gibbs Free Energy 0.124316 Eh
Sum of electronic and zero-point Energies -783.843898 Eh
Sum of electronic and thermal Energies -783.825353 Eh
Sum of electronic and thermal Enthalpies -783.824409 Eh
Sum of electronic and thermal Free Energies -783.891569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1886 3.1423 0.2680 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597

JOB |

Energies

Energy Value Units
SCF Done: -784.015885536 Eh

Energy Value Units
HF -784.0158855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1886 3.1423 0.2680 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597

JOB |

Energies

Energy Value Units
SCF Done: -784.015885536 Eh

Energy Value Units
HF -784.0158855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1886 3.1423 0.2680 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597

JOB |

Energies

Energy Value Units
SCF Done: -784.054451622 Eh

Energy Value Units
HF -784.0544516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1095 3.2788 0.1304 3.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
21.1265 -42.6268 -63.1654 13.8951 -9.1441 10.3397

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