GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498174
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: -784.016727813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 2.1122 -6.4014 6.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7464 -47.7345 -54.5896 -3.8616 0.9254 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -784.016727813 Eh
Zero-point correction 0.170431 Eh
Thermal correction to Energy 0.186887 Eh
Thermal correction to Enthalpy 0.187831 Eh
Thermal correction to Gibbs Free Energy 0.126298 Eh
Sum of electronic and zero-point Energies -783.846296 Eh
Sum of electronic and thermal Energies -783.829841 Eh
Sum of electronic and thermal Enthalpies -783.828897 Eh
Sum of electronic and thermal Free Energies -783.890430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 2.1122 -6.4014 6.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7464 -47.7345 -54.5896 -3.8616 0.9254 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -784.016727813 Eh

Energy Value Units
HF -784.0167278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 2.1122 -6.4014 6.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7464 -47.7345 -54.5896 -3.8616 0.9253 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -784.016727813 Eh

Energy Value Units
HF -784.0167278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 2.1122 -6.4014 6.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7464 -47.7345 -54.5896 -3.8616 0.9253 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -784.055565352 Eh

Energy Value Units
HF -784.0555654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 2.1328 -6.1342 6.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
25.1360 -47.3322 -54.0665 -3.8106 0.8478 -3.7819

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