GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498343
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: -784.017092029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8175 3.3669 -2.2254 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312

JOB |

Energies

Energy Value Units
SCF Done: -784.017092029 Eh
Zero-point correction 0.172114 Eh
Thermal correction to Energy 0.190721 Eh
Thermal correction to Enthalpy 0.191665 Eh
Thermal correction to Gibbs Free Energy 0.123917 Eh
Sum of electronic and zero-point Energies -783.844978 Eh
Sum of electronic and thermal Energies -783.826371 Eh
Sum of electronic and thermal Enthalpies -783.825427 Eh
Sum of electronic and thermal Free Energies -783.893175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8176 3.3669 -2.2254 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0105 -42.3152 -60.1162 0.9208 -15.4418 -3.6312

JOB |

Energies

Energy Value Units
SCF Done: -784.017092029 Eh

Energy Value Units
HF -784.017092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8175 3.3669 -2.2254 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312

JOB |

Energies

Energy Value Units
SCF Done: -784.017092029 Eh

Energy Value Units
HF -784.017092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8175 3.3669 -2.2254 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0105 -42.3152 -60.1162 0.9207 -15.4418 -3.6312

JOB |

Energies

Energy Value Units
SCF Done: -784.055898262 Eh

Energy Value Units
HF -784.0558983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7452 3.2580 -2.2127 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
22.7103 -42.0390 -59.5295 0.7901 -14.9370 -3.5238

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