GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498331
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: -784.017262678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -2.1853 1.4870 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727

JOB |

Energies

Energy Value Units
SCF Done: -784.017262678 Eh
Zero-point correction 0.172643 Eh
Thermal correction to Energy 0.190975 Eh
Thermal correction to Enthalpy 0.191920 Eh
Thermal correction to Gibbs Free Energy 0.125248 Eh
Sum of electronic and zero-point Energies -783.844620 Eh
Sum of electronic and thermal Energies -783.826287 Eh
Sum of electronic and thermal Enthalpies -783.825343 Eh
Sum of electronic and thermal Free Energies -783.892014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -2.1853 1.4870 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727

JOB |

Energies

Energy Value Units
SCF Done: -784.017262678 Eh

Energy Value Units
HF -784.0172627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -2.1853 1.4870 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727

JOB |

Energies

Energy Value Units
SCF Done: -784.017262678 Eh

Energy Value Units
HF -784.0172627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -2.1853 1.4870 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727

JOB |

Energies

Energy Value Units
SCF Done: -784.055996114 Eh

Energy Value Units
HF -784.0559961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 -2.3809 1.3939 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3354 -60.9133 -44.0829 7.1129 -0.6989 0.4852

Report data Creative Commons License
This HTML file Creative Commons License