GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498550
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: -783.143951232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 5.5372 -0.3619 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552

JOB |

Energies

Energy Value Units
SCF Done: -783.143951232 Eh
Zero-point correction 0.147618 Eh
Thermal correction to Energy 0.166778 Eh
Thermal correction to Enthalpy 0.167722 Eh
Thermal correction to Gibbs Free Energy 0.098655 Eh
Sum of electronic and zero-point Energies -782.996333 Eh
Sum of electronic and thermal Energies -782.977173 Eh
Sum of electronic and thermal Enthalpies -782.976229 Eh
Sum of electronic and thermal Free Energies -783.045296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 5.5372 -0.3619 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552

JOB |

Energies

Energy Value Units
SCF Done: -783.143951232 Eh

Energy Value Units
HF -783.1439512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 5.5372 -0.3619 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552

JOB |

Energies

Energy Value Units
SCF Done: -783.143951232 Eh

Energy Value Units
HF -783.1439512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 5.5372 -0.3619 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552

JOB |

Energies

Energy Value Units
SCF Done: -783.181188061 Eh

Energy Value Units
HF -783.1811881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9858 5.4492 -0.3953 5.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9931 -92.4590 -73.4138 -1.6235 -1.3288 2.9643

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