GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498221
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: -784.018789173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8405 5.5636 0.8808 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -784.018789173 Eh
Zero-point correction 0.173241 Eh
Thermal correction to Energy 0.191184 Eh
Thermal correction to Enthalpy 0.192128 Eh
Thermal correction to Gibbs Free Energy 0.127779 Eh
Sum of electronic and zero-point Energies -783.845548 Eh
Sum of electronic and thermal Energies -783.827605 Eh
Sum of electronic and thermal Enthalpies -783.826661 Eh
Sum of electronic and thermal Free Energies -783.891010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8405 5.5636 0.8808 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -784.018789173 Eh

Energy Value Units
HF -784.0187892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8405 5.5636 0.8808 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -784.018789173 Eh

Energy Value Units
HF -784.0187892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8405 5.5636 0.8808 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -784.057757027 Eh

Energy Value Units
HF -784.057757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7130 5.6157 0.7748 7.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0230 -46.6094 -57.4316 2.9934 5.7242 -1.3536

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