GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498192
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: -784.015780339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 3.7904 0.7216 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9644 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652

JOB |

Energies

Energy Value Units
SCF Done: -784.015780339 Eh
Zero-point correction 0.171752 Eh
Thermal correction to Energy 0.190424 Eh
Thermal correction to Enthalpy 0.191368 Eh
Thermal correction to Gibbs Free Energy 0.123729 Eh
Sum of electronic and zero-point Energies -783.844028 Eh
Sum of electronic and thermal Energies -783.825356 Eh
Sum of electronic and thermal Enthalpies -783.824412 Eh
Sum of electronic and thermal Free Energies -783.892051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 3.7904 0.7216 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9643 -41.2009 -66.5431 -10.5618 -5.5917 -10.4652

JOB |

Energies

Energy Value Units
SCF Done: -784.015780339 Eh

Energy Value Units
HF -784.0157803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 3.7904 0.7216 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9643 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652

JOB |

Energies

Energy Value Units
SCF Done: -784.015780339 Eh

Energy Value Units
HF -784.0157803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 3.7904 0.7216 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9643 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652

JOB |

Energies

Energy Value Units
SCF Done: -784.054346803 Eh

Energy Value Units
HF -784.0543468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7277 3.8927 0.8065 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
27.0196 -41.1607 -65.6385 -10.3538 -5.4672 -10.1391

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