GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498353
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: -784.018992624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7463 4.8977 -0.9525 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178

JOB |

Energies

Energy Value Units
SCF Done: -784.018992624 Eh
Zero-point correction 0.172329 Eh
Thermal correction to Energy 0.190759 Eh
Thermal correction to Enthalpy 0.191703 Eh
Thermal correction to Gibbs Free Energy 0.125462 Eh
Sum of electronic and zero-point Energies -783.846664 Eh
Sum of electronic and thermal Energies -783.828233 Eh
Sum of electronic and thermal Enthalpies -783.827289 Eh
Sum of electronic and thermal Free Energies -783.893531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7463 4.8977 -0.9525 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178

JOB |

Energies

Energy Value Units
SCF Done: -784.018992624 Eh

Energy Value Units
HF -784.0189926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7463 4.8977 -0.9525 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178

JOB |

Energies

Energy Value Units
SCF Done: -784.018992624 Eh

Energy Value Units
HF -784.0189926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7463 4.8977 -0.9525 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178

JOB |

Energies

Energy Value Units
SCF Done: -784.057764880 Eh

Energy Value Units
HF -784.0577649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6048 4.9468 -0.9750 7.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6066 -48.1802 -54.7803 -2.1913 4.7493 -3.1105

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