GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498532
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: -783.144467603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 -4.5806 -1.4371 7.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197

JOB |

Energies

Energy Value Units
SCF Done: -783.144467603 Eh
Zero-point correction 0.148017 Eh
Thermal correction to Energy 0.167012 Eh
Thermal correction to Enthalpy 0.167956 Eh
Thermal correction to Gibbs Free Energy 0.099422 Eh
Sum of electronic and zero-point Energies -782.996451 Eh
Sum of electronic and thermal Energies -782.977456 Eh
Sum of electronic and thermal Enthalpies -782.976512 Eh
Sum of electronic and thermal Free Energies -783.045046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 -4.5806 -1.4371 7.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197

JOB |

Energies

Energy Value Units
SCF Done: -783.144467603 Eh

Energy Value Units
HF -783.1444676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 -4.5806 -1.4371 7.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197

JOB |

Energies

Energy Value Units
SCF Done: -783.144467603 Eh

Energy Value Units
HF -783.1444676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 -4.5806 -1.4371 7.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197

JOB |

Energies

Energy Value Units
SCF Done: -783.181944912 Eh

Energy Value Units
HF -783.1819449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0045 -4.2760 -1.2946 7.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0596 -94.4238 -63.4088 -6.0351 10.5899 -4.4895

Report data Creative Commons License
This HTML file Creative Commons License