GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498470
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: -783.143946938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -1.3114 -3.6613 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -783.143946938 Eh
Zero-point correction 0.148305 Eh
Thermal correction to Energy 0.167253 Eh
Thermal correction to Enthalpy 0.168197 Eh
Thermal correction to Gibbs Free Energy 0.101393 Eh
Sum of electronic and zero-point Energies -782.995642 Eh
Sum of electronic and thermal Energies -782.976694 Eh
Sum of electronic and thermal Enthalpies -782.975749 Eh
Sum of electronic and thermal Free Energies -783.042553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -1.3114 -3.6613 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -783.143946938 Eh

Energy Value Units
HF -783.1439469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -1.3114 -3.6613 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -783.143946938 Eh

Energy Value Units
HF -783.1439469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -1.3114 -3.6613 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0392 -90.9304 -68.8589 -4.2742 -6.4332 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -783.181446100 Eh

Energy Value Units
HF -783.1814461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 -1.1372 -3.4637 4.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5815 -89.5528 -68.4143 -4.2030 -6.1831 0.6241

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