GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498247
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: -784.016973211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 1.9839 0.1828 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -784.016973211 Eh
Zero-point correction 0.172344 Eh
Thermal correction to Energy 0.190684 Eh
Thermal correction to Enthalpy 0.191629 Eh
Thermal correction to Gibbs Free Energy 0.124695 Eh
Sum of electronic and zero-point Energies -783.844629 Eh
Sum of electronic and thermal Energies -783.826289 Eh
Sum of electronic and thermal Enthalpies -783.825345 Eh
Sum of electronic and thermal Free Energies -783.892278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 1.9839 0.1828 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -784.016973211 Eh

Energy Value Units
HF -784.0169732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 1.9839 0.1828 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -784.016973211 Eh

Energy Value Units
HF -784.0169732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 1.9839 0.1828 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3119 -50.8695 -54.4328 -4.5582 -2.1474 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -784.055724924 Eh

Energy Value Units
HF -784.0557249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5776 1.9356 0.0738 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
36.5145 -50.3121 -54.0185 -4.3521 -2.3072 -1.1188

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