GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498327
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: -784.018217481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1963 4.2299 1.7468 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005

JOB |

Energies

Energy Value Units
SCF Done: -784.018217481 Eh
Zero-point correction 0.172945 Eh
Thermal correction to Energy 0.191008 Eh
Thermal correction to Enthalpy 0.191952 Eh
Thermal correction to Gibbs Free Energy 0.126390 Eh
Sum of electronic and zero-point Energies -783.845273 Eh
Sum of electronic and thermal Energies -783.827210 Eh
Sum of electronic and thermal Enthalpies -783.826266 Eh
Sum of electronic and thermal Free Energies -783.891827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1963 4.2299 1.7468 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005

JOB |

Energies

Energy Value Units
SCF Done: -784.018217481 Eh

Energy Value Units
HF -784.0182175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1963 4.2299 1.7468 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005

JOB |

Energies

Energy Value Units
SCF Done: -784.018217481 Eh

Energy Value Units
HF -784.0182175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1963 4.2299 1.7468 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8367 -47.8381 -53.0962 -2.1735 -0.3266 -5.4005

JOB |

Energies

Energy Value Units
SCF Done: -784.056814557 Eh

Energy Value Units
HF -784.0568146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1021 4.2883 1.6147 6.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6138 -47.3318 -52.6648 -1.9523 -0.5037 -5.2269

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