GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498323
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: -784.017042987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 4.3077 -2.5626 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830

JOB |

Energies

Energy Value Units
SCF Done: -784.017042987 Eh
Zero-point correction 0.172168 Eh
Thermal correction to Energy 0.190631 Eh
Thermal correction to Enthalpy 0.191575 Eh
Thermal correction to Gibbs Free Energy 0.124421 Eh
Sum of electronic and zero-point Energies -783.844875 Eh
Sum of electronic and thermal Energies -783.826412 Eh
Sum of electronic and thermal Enthalpies -783.825468 Eh
Sum of electronic and thermal Free Energies -783.892622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 4.3077 -2.5626 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830

JOB |

Energies

Energy Value Units
SCF Done: -784.017042987 Eh

Energy Value Units
HF -784.017043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 4.3077 -2.5626 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830

JOB |

Energies

Energy Value Units
SCF Done: -784.017042987 Eh

Energy Value Units
HF -784.017043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 4.3077 -2.5626 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830

JOB |

Energies

Energy Value Units
SCF Done: -784.055816845 Eh

Energy Value Units
HF -784.0558168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5970 4.3009 -2.3976 4.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
14.4208 -34.7342 -55.8925 1.3862 7.7920 -9.5376

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