GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498478
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: -783.143716449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 4.0277 0.2527 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383

JOB |

Energies

Energy Value Units
SCF Done: -783.143716449 Eh
Zero-point correction 0.148241 Eh
Thermal correction to Energy 0.167297 Eh
Thermal correction to Enthalpy 0.168242 Eh
Thermal correction to Gibbs Free Energy 0.099500 Eh
Sum of electronic and zero-point Energies -782.995475 Eh
Sum of electronic and thermal Energies -782.976419 Eh
Sum of electronic and thermal Enthalpies -782.975475 Eh
Sum of electronic and thermal Free Energies -783.044216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 4.0277 0.2527 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1008 -81.3097 -71.5917 2.0202 1.4376 -10.9383

JOB |

Energies

Energy Value Units
SCF Done: -783.143716449 Eh

Energy Value Units
HF -783.1437164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 4.0277 0.2527 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383

JOB |

Energies

Energy Value Units
SCF Done: -783.143716449 Eh

Energy Value Units
HF -783.1437164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 4.0277 0.2527 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383

JOB |

Energies

Energy Value Units
SCF Done: -783.181220241 Eh

Energy Value Units
HF -783.1812202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 3.9680 0.2384 4.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4112 -80.4354 -70.8512 2.1103 1.5980 -10.4301

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