GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498196
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: -784.015779919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 3.7973 0.7232 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708

JOB |

Energies

Energy Value Units
SCF Done: -784.015779919 Eh
Zero-point correction 0.171747 Eh
Thermal correction to Energy 0.190426 Eh
Thermal correction to Enthalpy 0.191370 Eh
Thermal correction to Gibbs Free Energy 0.123702 Eh
Sum of electronic and zero-point Energies -783.844033 Eh
Sum of electronic and thermal Energies -783.825354 Eh
Sum of electronic and thermal Enthalpies -783.824410 Eh
Sum of electronic and thermal Free Energies -783.892078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 3.7973 0.7232 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708

JOB |

Energies

Energy Value Units
SCF Done: -784.015779919 Eh

Energy Value Units
HF -784.0157799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 3.7973 0.7232 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708

JOB |

Energies

Energy Value Units
SCF Done: -784.015779919 Eh

Energy Value Units
HF -784.0157799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 3.7973 0.7232 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708

JOB |

Energies

Energy Value Units
SCF Done: -784.054348065 Eh

Energy Value Units
HF -784.0543481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7399 3.8997 0.8082 4.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9977 -41.1837 -65.6294 -10.3398 -5.4705 -10.1443

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