GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498176
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: -784.014486514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 -6.4513 -0.4463 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
47.9827 -51.1963 -53.7659 6.1918 0.7845 -7.9389

JOB |

Energies

Energy Value Units
SCF Done: -784.014486514 Eh
Zero-point correction 0.170883 Eh
Thermal correction to Energy 0.190164 Eh
Thermal correction to Enthalpy 0.191108 Eh
Thermal correction to Gibbs Free Energy 0.119745 Eh
Sum of electronic and zero-point Energies -783.843603 Eh
Sum of electronic and thermal Energies -783.824323 Eh
Sum of electronic and thermal Enthalpies -783.823379 Eh
Sum of electronic and thermal Free Energies -783.894742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 -6.4513 -0.4463 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
47.9827 -51.1963 -53.7658 6.1918 0.7845 -7.9389

JOB |

Energies

Energy Value Units
SCF Done: -784.014486514 Eh

Energy Value Units
HF -784.0144865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 -6.4513 -0.4463 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
47.9826 -51.1963 -53.7659 6.1918 0.7845 -7.9389

JOB |

Energies

Energy Value Units
SCF Done: -784.014486514 Eh

Energy Value Units
HF -784.0144865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 -6.4513 -0.4463 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
47.9826 -51.1963 -53.7659 6.1918 0.7845 -7.9389

JOB |

Energies

Energy Value Units
SCF Done: -784.053214658 Eh

Energy Value Units
HF -784.0532147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7178 -6.6003 -0.5016 6.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
47.4353 -50.7390 -53.1750 5.7521 0.8202 -7.7208

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