GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498213
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: -784.018066220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3432 1.7941 1.1089 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -784.018066221 Eh
Zero-point correction 0.171697 Eh
Thermal correction to Energy 0.189996 Eh
Thermal correction to Enthalpy 0.190941 Eh
Thermal correction to Gibbs Free Energy 0.124075 Eh
Sum of electronic and zero-point Energies -783.846369 Eh
Sum of electronic and thermal Energies -783.828070 Eh
Sum of electronic and thermal Enthalpies -783.827126 Eh
Sum of electronic and thermal Free Energies -783.893991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3432 1.7941 1.1089 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3887 -43.1003 -52.8614 5.5449 -9.1263 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -784.018066221 Eh

Energy Value Units
HF -784.0180662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3432 1.7941 1.1089 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -784.018066220 Eh

Energy Value Units
HF -784.0180662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3432 1.7941 1.1089 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3886 -43.1003 -52.8613 5.5449 -9.1263 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -784.056782246 Eh

Energy Value Units
HF -784.0567822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 1.8391 1.2174 2.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0204 -42.8047 -52.5294 5.4559 -8.9172 -7.0810

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