GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498313
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: -784.017274481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0454 3.8110 -0.1953 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8062 -37.6302 -53.6141 8.5123 -13.4437 12.2227

JOB |

Energies

Energy Value Units
SCF Done: -784.017274481 Eh
Zero-point correction 0.171645 Eh
Thermal correction to Energy 0.189948 Eh
Thermal correction to Enthalpy 0.190892 Eh
Thermal correction to Gibbs Free Energy 0.125096 Eh
Sum of electronic and zero-point Energies -783.845629 Eh
Sum of electronic and thermal Energies -783.827327 Eh
Sum of electronic and thermal Enthalpies -783.826383 Eh
Sum of electronic and thermal Free Energies -783.892179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0454 3.8110 -0.1954 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8062 -37.6302 -53.6141 8.5123 -13.4437 12.2227

JOB |

Energies

Energy Value Units
SCF Done: -784.017274481 Eh

Energy Value Units
HF -784.0172745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0454 3.8110 -0.1953 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8061 -37.6302 -53.6141 8.5123 -13.4437 12.2227

JOB |

Energies

Energy Value Units
SCF Done: -784.017274481 Eh

Energy Value Units
HF -784.0172745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0454 3.8110 -0.1953 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8061 -37.6302 -53.6141 8.5123 -13.4437 12.2227

JOB |

Energies

Energy Value Units
SCF Done: -784.055672783 Eh

Energy Value Units
HF -784.0556728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9858 3.8884 -0.3665 4.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3677 -37.6251 -53.0665 8.3181 -13.1055 11.6905

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