GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -784.017127973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7470 5.4587 -3.8103 6.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7210 -54.3519 -48.1306 5.2200 -11.1504 0.6071

JOB |

Energies

Energy Value Units
SCF Done: -784.017127973 Eh
Zero-point correction 0.170563 Eh
Thermal correction to Energy 0.186962 Eh
Thermal correction to Enthalpy 0.187906 Eh
Thermal correction to Gibbs Free Energy 0.126980 Eh
Sum of electronic and zero-point Energies -783.846565 Eh
Sum of electronic and thermal Energies -783.830166 Eh
Sum of electronic and thermal Enthalpies -783.829222 Eh
Sum of electronic and thermal Free Energies -783.890148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7470 5.4587 -3.8103 6.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7210 -54.3519 -48.1306 5.2200 -11.1504 0.6071

JOB |

Energies

Energy Value Units
SCF Done: -784.017127973 Eh

Energy Value Units
HF -784.017128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7470 5.4587 -3.8103 6.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7210 -54.3519 -48.1306 5.2201 -11.1504 0.6071

JOB |

Energies

Energy Value Units
SCF Done: -784.017127973 Eh

Energy Value Units
HF -784.017128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7470 5.4587 -3.8103 6.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7210 -54.3519 -48.1306 5.2201 -11.1504 0.6071

JOB |

Energies

Energy Value Units
SCF Done: -784.055900292 Eh

Energy Value Units
HF -784.0559003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 5.3698 -3.6062 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
13.2381 -53.7764 -47.7497 5.0199 -10.6785 0.6154

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