GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498337
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: -784.017079732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 8.0351 -1.4686 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301

JOB |

Energies

Energy Value Units
SCF Done: -784.017079732 Eh
Zero-point correction 0.172125 Eh
Thermal correction to Energy 0.190668 Eh
Thermal correction to Enthalpy 0.191613 Eh
Thermal correction to Gibbs Free Energy 0.124158 Eh
Sum of electronic and zero-point Energies -783.844955 Eh
Sum of electronic and thermal Energies -783.826411 Eh
Sum of electronic and thermal Enthalpies -783.825467 Eh
Sum of electronic and thermal Free Energies -783.892922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 8.0351 -1.4686 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301

JOB |

Energies

Energy Value Units
SCF Done: -784.017079732 Eh

Energy Value Units
HF -784.0170797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 8.0351 -1.4686 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301

JOB |

Energies

Energy Value Units
SCF Done: -784.017079732 Eh

Energy Value Units
HF -784.0170797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 8.0351 -1.4686 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301

JOB |

Energies

Energy Value Units
SCF Done: -784.055976696 Eh

Energy Value Units
HF -784.0559767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1806 7.9231 -1.4752 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
16.6620 -48.7550 -53.8238 11.0600 9.8551 1.8789

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