GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498275
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: -784.015932785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2065 1.4594 3.1502 9.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529

JOB |

Energies

Energy Value Units
SCF Done: -784.015932785 Eh
Zero-point correction 0.172147 Eh
Thermal correction to Energy 0.190630 Eh
Thermal correction to Enthalpy 0.191575 Eh
Thermal correction to Gibbs Free Energy 0.124206 Eh
Sum of electronic and zero-point Energies -783.843785 Eh
Sum of electronic and thermal Energies -783.825302 Eh
Sum of electronic and thermal Enthalpies -783.824358 Eh
Sum of electronic and thermal Free Energies -783.891727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2065 1.4594 3.1502 9.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529

JOB |

Energies

Energy Value Units
SCF Done: -784.015932785 Eh

Energy Value Units
HF -784.0159328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2065 1.4594 3.1502 9.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529

JOB |

Energies

Energy Value Units
SCF Done: -784.015932785 Eh

Energy Value Units
HF -784.0159328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2065 1.4594 3.1502 9.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529

JOB |

Energies

Energy Value Units
SCF Done: -784.054619590 Eh

Energy Value Units
HF -784.0546196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9761 1.4988 3.2024 9.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
13.3010 -38.0589 -56.9843 0.2849 -9.3243 3.4582

Report data Creative Commons License
This HTML file Creative Commons License