GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498283
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: -784.017063154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9433 -1.6495 2.5059 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325

JOB |

Energies

Energy Value Units
SCF Done: -784.017063154 Eh
Zero-point correction 0.171623 Eh
Thermal correction to Energy 0.190432 Eh
Thermal correction to Enthalpy 0.191377 Eh
Thermal correction to Gibbs Free Energy 0.122439 Eh
Sum of electronic and zero-point Energies -783.845440 Eh
Sum of electronic and thermal Energies -783.826631 Eh
Sum of electronic and thermal Enthalpies -783.825687 Eh
Sum of electronic and thermal Free Energies -783.894624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9433 -1.6495 2.5059 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325

JOB |

Energies

Energy Value Units
SCF Done: -784.017063154 Eh

Energy Value Units
HF -784.0170632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9433 -1.6495 2.5059 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325

JOB |

Energies

Energy Value Units
SCF Done: -784.017063154 Eh

Energy Value Units
HF -784.0170632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9433 -1.6495 2.5059 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325

JOB |

Energies

Energy Value Units
SCF Done: -784.055818495 Eh

Energy Value Units
HF -784.0558185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8549 -1.5145 2.3998 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
35.8810 -45.0396 -59.1678 2.7957 5.7003 2.7894

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