GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498289
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: -784.019817388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 5.8531 1.6583 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895

JOB |

Energies

Energy Value Units
SCF Done: -784.019817388 Eh
Zero-point correction 0.172454 Eh
Thermal correction to Energy 0.190276 Eh
Thermal correction to Enthalpy 0.191220 Eh
Thermal correction to Gibbs Free Energy 0.125996 Eh
Sum of electronic and zero-point Energies -783.847364 Eh
Sum of electronic and thermal Energies -783.829542 Eh
Sum of electronic and thermal Enthalpies -783.828597 Eh
Sum of electronic and thermal Free Energies -783.893821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 5.8531 1.6583 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895

JOB |

Energies

Energy Value Units
SCF Done: -784.019817388 Eh

Energy Value Units
HF -784.0198174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 5.8531 1.6583 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895

JOB |

Energies

Energy Value Units
SCF Done: -784.019817388 Eh

Energy Value Units
HF -784.0198174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 5.8531 1.6583 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8441 -47.5581 -56.7847 13.1098 2.3352 2.8895

JOB |

Energies

Energy Value Units
SCF Done: -784.058496049 Eh

Energy Value Units
HF -784.058496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 5.9562 1.7751 6.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7110 -47.1721 -56.1784 12.8028 2.4514 2.7025

Report data Creative Commons License
This HTML file Creative Commons License