GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498548
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: -783.142660277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6322 1.3105 0.0116 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887

JOB |

Energies

Energy Value Units
SCF Done: -783.142660277 Eh
Zero-point correction 0.148404 Eh
Thermal correction to Energy 0.167514 Eh
Thermal correction to Enthalpy 0.168459 Eh
Thermal correction to Gibbs Free Energy 0.100428 Eh
Sum of electronic and zero-point Energies -782.994256 Eh
Sum of electronic and thermal Energies -782.975146 Eh
Sum of electronic and thermal Enthalpies -782.974202 Eh
Sum of electronic and thermal Free Energies -783.042233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6322 1.3105 0.0116 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887

JOB |

Energies

Energy Value Units
SCF Done: -783.142660277 Eh

Energy Value Units
HF -783.1426603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6322 1.3105 0.0116 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887

JOB |

Energies

Energy Value Units
SCF Done: -783.142660277 Eh

Energy Value Units
HF -783.1426603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6322 1.3105 0.0116 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887

JOB |

Energies

Energy Value Units
SCF Done: -783.180468397 Eh

Energy Value Units
HF -783.1804684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2912 1.4048 -0.0129 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9884 -89.7842 -70.6945 4.0967 -3.4360 5.5937

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