GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498249
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: -784.017193576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 1.8967 1.8543 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -784.017193576 Eh
Zero-point correction 0.171849 Eh
Thermal correction to Energy 0.189553 Eh
Thermal correction to Enthalpy 0.190497 Eh
Thermal correction to Gibbs Free Energy 0.125838 Eh
Sum of electronic and zero-point Energies -783.845344 Eh
Sum of electronic and thermal Energies -783.827640 Eh
Sum of electronic and thermal Enthalpies -783.826696 Eh
Sum of electronic and thermal Free Energies -783.891355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 1.8967 1.8543 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -784.017193576 Eh

Energy Value Units
HF -784.0171936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 1.8967 1.8543 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -784.017193576 Eh

Energy Value Units
HF -784.0171936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 1.8967 1.8543 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -784.055940985 Eh

Energy Value Units
HF -784.055941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9991 1.9711 1.8344 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4748 -34.2639 -58.6634 10.8567 -2.9041 -6.2021

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