GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498325
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: -784.016171888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 2.7428 -2.2402 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739

JOB |

Energies

Energy Value Units
SCF Done: -784.016171888 Eh
Zero-point correction 0.172358 Eh
Thermal correction to Energy 0.190874 Eh
Thermal correction to Enthalpy 0.191818 Eh
Thermal correction to Gibbs Free Energy 0.124379 Eh
Sum of electronic and zero-point Energies -783.843813 Eh
Sum of electronic and thermal Energies -783.825298 Eh
Sum of electronic and thermal Enthalpies -783.824354 Eh
Sum of electronic and thermal Free Energies -783.891793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 2.7428 -2.2402 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739

JOB |

Energies

Energy Value Units
SCF Done: -784.016171888 Eh

Energy Value Units
HF -784.0161719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 2.7428 -2.2402 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739

JOB |

Energies

Energy Value Units
SCF Done: -784.016171888 Eh

Energy Value Units
HF -784.0161719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 2.7428 -2.2402 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739

JOB |

Energies

Energy Value Units
SCF Done: -784.054834305 Eh

Energy Value Units
HF -784.0548343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9906 2.8064 -2.0068 6.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7216 -54.4813 -49.2329 9.1856 -7.6638 -5.2594

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