GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498273
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: -784.016320786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3959 -0.0407 0.2431 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -784.016320786 Eh
Zero-point correction 0.172424 Eh
Thermal correction to Energy 0.190943 Eh
Thermal correction to Enthalpy 0.191887 Eh
Thermal correction to Gibbs Free Energy 0.124286 Eh
Sum of electronic and zero-point Energies -783.843897 Eh
Sum of electronic and thermal Energies -783.825378 Eh
Sum of electronic and thermal Enthalpies -783.824434 Eh
Sum of electronic and thermal Free Energies -783.892034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3959 -0.0407 0.2431 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -784.016320786 Eh

Energy Value Units
HF -784.0163208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3959 -0.0407 0.2431 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -784.016320786 Eh

Energy Value Units
HF -784.0163208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3959 -0.0407 0.2431 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -784.054956571 Eh

Energy Value Units
HF -784.0549566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3351 0.1599 0.3517 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
18.1996 -49.2553 -54.8558 -2.1179 1.3177 -4.5116

Report data Creative Commons License
This HTML file Creative Commons License