GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495674
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H41BF3O21
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: -1930.39999869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 7.9556 -2.5813 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6012 -217.7610 -206.5376 27.8988 -48.9820 -15.9873

JOB |

Energies

Energy Value Units
SCF Done: -1930.39999869 Eh
Zero-point correction 0.524710 Eh
Thermal correction to Energy 0.580176 Eh
Thermal correction to Enthalpy 0.581120 Eh
Thermal correction to Gibbs Free Energy 0.434014 Eh
Sum of electronic and zero-point Energies -1929.875289 Eh
Sum of electronic and thermal Energies -1929.819823 Eh
Sum of electronic and thermal Enthalpies -1929.818879 Eh
Sum of electronic and thermal Free Energies -1929.965985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 7.9556 -2.5813 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6012 -217.7610 -206.5376 27.8988 -48.9820 -15.9873

JOB |

Energies

Energy Value Units
SCF Done: -1930.39999869 Eh

Energy Value Units
HF -1930.3999987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 7.9556 -2.5813 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6012 -217.7610 -206.5376 27.8988 -48.9820 -15.9873

JOB |

Energies

Energy Value Units
SCF Done: -1930.39999869 Eh

Energy Value Units
HF -1930.3999987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 7.9556 -2.5813 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6012 -217.7610 -206.5376 27.8988 -48.9820 -15.9873

JOB |

Energies

Energy Value Units
SCF Done: -1930.47741757 Eh

Energy Value Units
HF -1930.4774176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 7.9245 -2.5826 8.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2379 -214.9870 -203.5616 27.5819 -47.5282 -15.2965

Report data Creative Commons License
This HTML file Creative Commons License