GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498299
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: -784.024884382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -9.4138 -0.3536 9.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -784.024884382 Eh
Zero-point correction 0.175050 Eh
Thermal correction to Energy 0.192357 Eh
Thermal correction to Enthalpy 0.193301 Eh
Thermal correction to Gibbs Free Energy 0.131650 Eh
Sum of electronic and zero-point Energies -783.849834 Eh
Sum of electronic and thermal Energies -783.832527 Eh
Sum of electronic and thermal Enthalpies -783.831583 Eh
Sum of electronic and thermal Free Energies -783.893235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -9.4138 -0.3536 9.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -784.024884382 Eh

Energy Value Units
HF -784.0248844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -9.4138 -0.3536 9.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -784.024884382 Eh

Energy Value Units
HF -784.0248844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 -9.4138 -0.3536 9.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -784.062958058 Eh

Energy Value Units
HF -784.0629581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 -9.5042 -0.4552 9.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8214 -47.9339 -49.2290 -4.0255 11.1059 -11.6370

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