GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498279
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: -784.024904463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 8.4190 -3.5437 9.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439

JOB |

Energies

Energy Value Units
SCF Done: -784.024904463 Eh
Zero-point correction 0.174793 Eh
Thermal correction to Energy 0.192183 Eh
Thermal correction to Enthalpy 0.193127 Eh
Thermal correction to Gibbs Free Energy 0.131358 Eh
Sum of electronic and zero-point Energies -783.850111 Eh
Sum of electronic and thermal Energies -783.832722 Eh
Sum of electronic and thermal Enthalpies -783.831777 Eh
Sum of electronic and thermal Free Energies -783.893546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 8.4190 -3.5437 9.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439

JOB |

Energies

Energy Value Units
SCF Done: -784.024904463 Eh

Energy Value Units
HF -784.0249045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 8.4190 -3.5437 9.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439

JOB |

Energies

Energy Value Units
SCF Done: -784.024904463 Eh

Energy Value Units
HF -784.0249045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 8.4190 -3.5437 9.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7463 -48.1189 -54.0210 0.0051 0.0196 11.9439

JOB |

Energies

Energy Value Units
SCF Done: -784.062971963 Eh

Energy Value Units
HF -784.062972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 8.5576 -3.4871 9.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3403 -47.5319 -53.6018 0.0054 0.0185 11.6328

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