GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498329
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: -784.017248202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 3.3120 -2.4823 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
30.7732 -51.2180 -56.5995 -0.6597 2.6258 2.5216

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Energies

Energy Value Units
SCF Done: -784.017248202 Eh
Zero-point correction 0.172002 Eh
Thermal correction to Energy 0.190645 Eh
Thermal correction to Enthalpy 0.191589 Eh
Thermal correction to Gibbs Free Energy 0.124028 Eh
Sum of electronic and zero-point Energies -783.845246 Eh
Sum of electronic and thermal Energies -783.826603 Eh
Sum of electronic and thermal Enthalpies -783.825659 Eh
Sum of electronic and thermal Free Energies -783.893221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 3.3120 -2.4823 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
30.7732 -51.2180 -56.5994 -0.6597 2.6258 2.5216

JOB |

Energies

Energy Value Units
SCF Done: -784.017248202 Eh

Energy Value Units
HF -784.0172482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 3.3120 -2.4823 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
30.7731 -51.2181 -56.5995 -0.6597 2.6258 2.5216

JOB |

Energies

Energy Value Units
SCF Done: -784.017248202 Eh

Energy Value Units
HF -784.0172482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 3.3120 -2.4823 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
30.7731 -51.2181 -56.5995 -0.6597 2.6258 2.5216

JOB |

Energies

Energy Value Units
SCF Done: -784.055974502 Eh

Energy Value Units
HF -784.0559745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9488 3.2948 -2.4977 4.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0179 -50.6445 -56.2107 -0.6518 2.4930 2.5615

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