GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498464
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: -783.148354121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 4.5328 -4.2799 6.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949

JOB |

Energies

Energy Value Units
SCF Done: -783.148354121 Eh
Zero-point correction 0.149585 Eh
Thermal correction to Energy 0.167654 Eh
Thermal correction to Enthalpy 0.168598 Eh
Thermal correction to Gibbs Free Energy 0.104300 Eh
Sum of electronic and zero-point Energies -782.998769 Eh
Sum of electronic and thermal Energies -782.980700 Eh
Sum of electronic and thermal Enthalpies -782.979756 Eh
Sum of electronic and thermal Free Energies -783.044054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 4.5328 -4.2799 6.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949

JOB |

Energies

Energy Value Units
SCF Done: -783.148354121 Eh

Energy Value Units
HF -783.1483541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 4.5328 -4.2799 6.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949

JOB |

Energies

Energy Value Units
SCF Done: -783.148354121 Eh

Energy Value Units
HF -783.1483541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 4.5328 -4.2799 6.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949

JOB |

Energies

Energy Value Units
SCF Done: -783.185976125 Eh

Energy Value Units
HF -783.1859761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5183 4.3546 -4.1347 6.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2607 -75.1633 -73.5040 -3.3502 -2.7316 -9.5168

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