GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498315
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: -784.016984253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.3831 1.6021 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378

JOB |

Energies

Energy Value Units
SCF Done: -784.016984253 Eh
Zero-point correction 0.171581 Eh
Thermal correction to Energy 0.190116 Eh
Thermal correction to Enthalpy 0.191060 Eh
Thermal correction to Gibbs Free Energy 0.123962 Eh
Sum of electronic and zero-point Energies -783.845403 Eh
Sum of electronic and thermal Energies -783.826868 Eh
Sum of electronic and thermal Enthalpies -783.825924 Eh
Sum of electronic and thermal Free Energies -783.893022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.3831 1.6021 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378

JOB |

Energies

Energy Value Units
SCF Done: -784.016984253 Eh

Energy Value Units
HF -784.0169843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.3831 1.6021 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378

JOB |

Energies

Energy Value Units
SCF Done: -784.016984253 Eh

Energy Value Units
HF -784.0169843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.3831 1.6021 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378

JOB |

Energies

Energy Value Units
SCF Done: -784.055514689 Eh

Energy Value Units
HF -784.0555147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4253 0.5359 1.6976 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7549 -36.6873 -55.6232 -8.0863 -10.3051 -11.2838

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