GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498538
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: -783.146648436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7211 -1.2890 -3.0267 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -783.146648436 Eh
Zero-point correction 0.148228 Eh
Thermal correction to Energy 0.166860 Eh
Thermal correction to Enthalpy 0.167805 Eh
Thermal correction to Gibbs Free Energy 0.100238 Eh
Sum of electronic and zero-point Energies -782.998420 Eh
Sum of electronic and thermal Energies -782.979788 Eh
Sum of electronic and thermal Enthalpies -782.978844 Eh
Sum of electronic and thermal Free Energies -783.046411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7211 -1.2890 -3.0267 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -783.146648436 Eh

Energy Value Units
HF -783.1466484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7211 -1.2890 -3.0267 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -783.146648436 Eh

Energy Value Units
HF -783.1466484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7211 -1.2890 -3.0267 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -783.183513105 Eh

Energy Value Units
HF -783.1835131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8953 -1.2089 -2.8682 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3549 -63.3448 -72.8808 -3.8592 -11.6162 6.5361

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