GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498351
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: -784.020438527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 5.8700 -8.1926 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940

JOB |

Energies

Energy Value Units
SCF Done: -784.020438527 Eh
Zero-point correction 0.172368 Eh
Thermal correction to Energy 0.190793 Eh
Thermal correction to Enthalpy 0.191738 Eh
Thermal correction to Gibbs Free Energy 0.124284 Eh
Sum of electronic and zero-point Energies -783.848070 Eh
Sum of electronic and thermal Energies -783.829645 Eh
Sum of electronic and thermal Enthalpies -783.828701 Eh
Sum of electronic and thermal Free Energies -783.896155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 5.8700 -8.1926 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940

JOB |

Energies

Energy Value Units
SCF Done: -784.020438527 Eh

Energy Value Units
HF -784.0204385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 5.8700 -8.1926 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940

JOB |

Energies

Energy Value Units
SCF Done: -784.020438527 Eh

Energy Value Units
HF -784.0204385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 5.8700 -8.1926 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940

JOB |

Energies

Energy Value Units
SCF Done: -784.059110238 Eh

Energy Value Units
HF -784.0591102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 5.9930 -8.0922 10.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4277 -44.4716 -52.2055 9.1114 2.4558 9.6578

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