GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498182
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: -784.015464102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 1.9526 0.6085 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928

JOB |

Energies

Energy Value Units
SCF Done: -784.015464102 Eh
Zero-point correction 0.171442 Eh
Thermal correction to Energy 0.190156 Eh
Thermal correction to Enthalpy 0.191100 Eh
Thermal correction to Gibbs Free Energy 0.123379 Eh
Sum of electronic and zero-point Energies -783.844022 Eh
Sum of electronic and thermal Energies -783.825308 Eh
Sum of electronic and thermal Enthalpies -783.824364 Eh
Sum of electronic and thermal Free Energies -783.892085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 1.9526 0.6085 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928

JOB |

Energies

Energy Value Units
SCF Done: -784.015464102 Eh

Energy Value Units
HF -784.0154641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 1.9526 0.6085 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928

JOB |

Energies

Energy Value Units
SCF Done: -784.015464102 Eh

Energy Value Units
HF -784.0154641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 1.9526 0.6085 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928

JOB |

Energies

Energy Value Units
SCF Done: -784.054015887 Eh

Energy Value Units
HF -784.0540159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 2.0350 0.6688 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1436 -35.6360 -63.4196 11.5095 4.8872 -10.8031

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