GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498200
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: -784.013044343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 0.9241 -0.3038 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544

JOB |

Energies

Energy Value Units
SCF Done: -784.013044343 Eh
Zero-point correction 0.171794 Eh
Thermal correction to Energy 0.190944 Eh
Thermal correction to Enthalpy 0.191888 Eh
Thermal correction to Gibbs Free Energy 0.122097 Eh
Sum of electronic and zero-point Energies -783.841250 Eh
Sum of electronic and thermal Energies -783.822101 Eh
Sum of electronic and thermal Enthalpies -783.821156 Eh
Sum of electronic and thermal Free Energies -783.890947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 0.9241 -0.3038 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544

JOB |

Energies

Energy Value Units
SCF Done: -784.013044343 Eh

Energy Value Units
HF -784.0130443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 0.9241 -0.3038 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544

JOB |

Energies

Energy Value Units
SCF Done: -784.013044343 Eh

Energy Value Units
HF -784.0130443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 0.9241 -0.3038 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544

JOB |

Energies

Energy Value Units
SCF Done: -784.051734481 Eh

Energy Value Units
HF -784.0517345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7146 0.9789 -0.3206 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
50.6325 -40.5398 -60.2205 19.4058 17.6378 -6.4979

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