GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498301
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: -784.016928117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 0.4802 -3.9959 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899

JOB |

Energies

Energy Value Units
SCF Done: -784.016928117 Eh
Zero-point correction 0.171643 Eh
Thermal correction to Energy 0.189510 Eh
Thermal correction to Enthalpy 0.190454 Eh
Thermal correction to Gibbs Free Energy 0.125056 Eh
Sum of electronic and zero-point Energies -783.845285 Eh
Sum of electronic and thermal Energies -783.827418 Eh
Sum of electronic and thermal Enthalpies -783.826474 Eh
Sum of electronic and thermal Free Energies -783.891872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 0.4802 -3.9959 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3898

JOB |

Energies

Energy Value Units
SCF Done: -784.016928117 Eh

Energy Value Units
HF -784.0169281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 0.4802 -3.9959 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899

JOB |

Energies

Energy Value Units
SCF Done: -784.016928117 Eh

Energy Value Units
HF -784.0169281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 0.4802 -3.9959 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899

JOB |

Energies

Energy Value Units
SCF Done: -784.055692547 Eh

Energy Value Units
HF -784.0556925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5521 0.4994 -3.8008 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
41.9091 -44.9388 -58.9027 -7.8292 -1.0081 -5.2169

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