GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498285
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: -784.018458849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.9716 -0.4494 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664

JOB |

Energies

Energy Value Units
SCF Done: -784.018458849 Eh
Zero-point correction 0.171835 Eh
Thermal correction to Energy 0.190059 Eh
Thermal correction to Enthalpy 0.191004 Eh
Thermal correction to Gibbs Free Energy 0.124311 Eh
Sum of electronic and zero-point Energies -783.846624 Eh
Sum of electronic and thermal Energies -783.828400 Eh
Sum of electronic and thermal Enthalpies -783.827455 Eh
Sum of electronic and thermal Free Energies -783.894148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.9716 -0.4494 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664

JOB |

Energies

Energy Value Units
SCF Done: -784.018458849 Eh

Energy Value Units
HF -784.0184588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.9716 -0.4494 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664

JOB |

Energies

Energy Value Units
SCF Done: -784.018458849 Eh

Energy Value Units
HF -784.0184588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.9716 -0.4494 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664

JOB |

Energies

Energy Value Units
SCF Done: -784.057147990 Eh

Energy Value Units
HF -784.057148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 3.9374 -0.2800 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7907 -51.4922 -46.0287 1.4443 -5.3526 -8.4239

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