GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498540
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: -783.144800866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 1.4439 -2.0357 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507

JOB |

Energies

Energy Value Units
SCF Done: -783.144800866 Eh
Zero-point correction 0.148881 Eh
Thermal correction to Energy 0.167622 Eh
Thermal correction to Enthalpy 0.168566 Eh
Thermal correction to Gibbs Free Energy 0.102294 Eh
Sum of electronic and zero-point Energies -782.995920 Eh
Sum of electronic and thermal Energies -782.977179 Eh
Sum of electronic and thermal Enthalpies -782.976235 Eh
Sum of electronic and thermal Free Energies -783.042507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 1.4439 -2.0357 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507

JOB |

Energies

Energy Value Units
SCF Done: -783.144800866 Eh

Energy Value Units
HF -783.1448009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 1.4439 -2.0357 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507

JOB |

Energies

Energy Value Units
SCF Done: -783.144800866 Eh

Energy Value Units
HF -783.1448009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 1.4439 -2.0357 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507

JOB |

Energies

Energy Value Units
SCF Done: -783.182725163 Eh

Energy Value Units
HF -783.1827252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3925 1.4850 -1.9290 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0242 -92.0287 -76.2544 -5.0037 0.6141 -3.9312

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