GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498239
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: -784.017394928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 -4.7035 -0.1233 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -784.017394928 Eh
Zero-point correction 0.172647 Eh
Thermal correction to Energy 0.190958 Eh
Thermal correction to Enthalpy 0.191902 Eh
Thermal correction to Gibbs Free Energy 0.125193 Eh
Sum of electronic and zero-point Energies -783.844748 Eh
Sum of electronic and thermal Energies -783.826437 Eh
Sum of electronic and thermal Enthalpies -783.825493 Eh
Sum of electronic and thermal Free Energies -783.892202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 -4.7035 -0.1233 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -784.017394928 Eh

Energy Value Units
HF -784.0173949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 -4.7034 -0.1233 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -784.017394928 Eh

Energy Value Units
HF -784.0173949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 -4.7034 -0.1233 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -784.056126652 Eh

Energy Value Units
HF -784.0561267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5150 -4.7782 -0.1422 5.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
20.3051 -51.9909 -50.1246 4.6900 -9.0108 -1.3827

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