GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498168
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: -784.014964072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 4.6246 1.0889 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
35.0000 -38.0588 -55.2752 8.6429 1.8440 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -784.014964072 Eh
Zero-point correction 0.171220 Eh
Thermal correction to Energy 0.190241 Eh
Thermal correction to Enthalpy 0.191185 Eh
Thermal correction to Gibbs Free Energy 0.121444 Eh
Sum of electronic and zero-point Energies -783.843744 Eh
Sum of electronic and thermal Energies -783.824724 Eh
Sum of electronic and thermal Enthalpies -783.823779 Eh
Sum of electronic and thermal Free Energies -783.893520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 4.6247 1.0889 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
35.0000 -38.0588 -55.2752 8.6429 1.8440 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -784.014964072 Eh

Energy Value Units
HF -784.0149641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 4.6246 1.0889 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
35.0001 -38.0588 -55.2752 8.6429 1.8440 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -784.014964072 Eh

Energy Value Units
HF -784.0149641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 4.6246 1.0889 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
35.0001 -38.0588 -55.2752 8.6429 1.8440 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -784.053673081 Eh

Energy Value Units
HF -784.0536731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9937 4.7348 1.1277 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8187 -37.8301 -54.7522 8.2378 1.5885 0.1641

Report data Creative Commons License
This HTML file Creative Commons License