GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498496
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: -783.147165976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 1.9278 -0.7936 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275

JOB |

Energies

Energy Value Units
SCF Done: -783.147165976 Eh
Zero-point correction 0.148839 Eh
Thermal correction to Energy 0.167438 Eh
Thermal correction to Enthalpy 0.168383 Eh
Thermal correction to Gibbs Free Energy 0.102152 Eh
Sum of electronic and zero-point Energies -782.998327 Eh
Sum of electronic and thermal Energies -782.979728 Eh
Sum of electronic and thermal Enthalpies -782.978783 Eh
Sum of electronic and thermal Free Energies -783.045014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 1.9278 -0.7936 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275

JOB |

Energies

Energy Value Units
SCF Done: -783.147165976 Eh

Energy Value Units
HF -783.147166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 1.9278 -0.7936 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275

JOB |

Energies

Energy Value Units
SCF Done: -783.147165976 Eh

Energy Value Units
HF -783.147166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 1.9278 -0.7936 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275

JOB |

Energies

Energy Value Units
SCF Done: -783.184839836 Eh

Energy Value Units
HF -783.1848398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4128 1.8470 -0.8079 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4839 -80.0187 -75.2272 6.1858 5.4777 7.9327

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