GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498303
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: -784.017325576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 2.5738 -6.3505 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -784.017325576 Eh
Zero-point correction 0.172014 Eh
Thermal correction to Energy 0.190590 Eh
Thermal correction to Enthalpy 0.191535 Eh
Thermal correction to Gibbs Free Energy 0.124316 Eh
Sum of electronic and zero-point Energies -783.845311 Eh
Sum of electronic and thermal Energies -783.826735 Eh
Sum of electronic and thermal Enthalpies -783.825791 Eh
Sum of electronic and thermal Free Energies -783.893010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 2.5738 -6.3505 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1878 -51.8427 -53.4705 -5.2704 -11.0949 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -784.017325576 Eh

Energy Value Units
HF -784.0173256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 2.5738 -6.3505 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -784.017325576 Eh

Energy Value Units
HF -784.0173256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4725 2.5738 -6.3505 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -784.056212037 Eh

Energy Value Units
HF -784.056212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 2.6233 -6.1160 6.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
11.7536 -51.3105 -52.9960 -4.9992 -10.6136 1.0343

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