GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498293
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: -784.017166227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 4.3563 -2.3904 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617

JOB |

Energies

Energy Value Units
SCF Done: -784.017166227 Eh
Zero-point correction 0.171451 Eh
Thermal correction to Energy 0.189306 Eh
Thermal correction to Enthalpy 0.190250 Eh
Thermal correction to Gibbs Free Energy 0.124656 Eh
Sum of electronic and zero-point Energies -783.845716 Eh
Sum of electronic and thermal Energies -783.827860 Eh
Sum of electronic and thermal Enthalpies -783.826916 Eh
Sum of electronic and thermal Free Energies -783.892511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 4.3563 -2.3904 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617

JOB |

Energies

Energy Value Units
SCF Done: -784.017166227 Eh

Energy Value Units
HF -784.0171662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 4.3563 -2.3904 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617

JOB |

Energies

Energy Value Units
SCF Done: -784.017166227 Eh

Energy Value Units
HF -784.0171662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 4.3563 -2.3904 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617

JOB |

Energies

Energy Value Units
SCF Done: -784.055968588 Eh

Energy Value Units
HF -784.0559686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 4.3296 -2.2894 4.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
8.5488 -51.0936 -49.9690 7.9705 -9.0626 5.8798

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