GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498546
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.145575078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -0.3848 1.2633 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575

JOB |

Energies

Energy Value Units
SCF Done: -783.145575078 Eh
Zero-point correction 0.148664 Eh
Thermal correction to Energy 0.167225 Eh
Thermal correction to Enthalpy 0.168169 Eh
Thermal correction to Gibbs Free Energy 0.102072 Eh
Sum of electronic and zero-point Energies -782.996912 Eh
Sum of electronic and thermal Energies -782.978351 Eh
Sum of electronic and thermal Enthalpies -782.977406 Eh
Sum of electronic and thermal Free Energies -783.043504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -0.3848 1.2633 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575

JOB |

Energies

Energy Value Units
SCF Done: -783.145575078 Eh

Energy Value Units
HF -783.1455751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -0.3848 1.2633 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575

JOB |

Energies

Energy Value Units
SCF Done: -783.145575078 Eh

Energy Value Units
HF -783.1455751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -0.3848 1.2633 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575

JOB |

Energies

Energy Value Units
SCF Done: -783.182922629 Eh

Energy Value Units
HF -783.1829226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8817 -0.3023 1.1984 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5293 -74.6293 -66.7127 -1.3140 -1.8867 5.1958

Report data Creative Commons License
This HTML file Creative Commons License