GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495922
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: 0 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: -936.558368348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.8864 2.1638 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010

JOB |

Energies

Energy Value Units
SCF Done: -936.558368348 Eh
Zero-point correction 0.209095 Eh
Thermal correction to Energy 0.232819 Eh
Thermal correction to Enthalpy 0.233763 Eh
Thermal correction to Gibbs Free Energy 0.156825 Eh
Sum of electronic and zero-point Energies -936.349274 Eh
Sum of electronic and thermal Energies -936.325549 Eh
Sum of electronic and thermal Enthalpies -936.324605 Eh
Sum of electronic and thermal Free Energies -936.401543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.8864 2.1638 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010

JOB |

Energies

Energy Value Units
SCF Done: -936.558368348 Eh

Energy Value Units
HF -936.5583683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.8864 2.1638 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010

JOB |

Energies

Energy Value Units
SCF Done: -936.558368348 Eh

Energy Value Units
HF -936.5583683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 1.8864 2.1638 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -936.602288359 Eh

Energy Value Units
HF -936.6022884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4406 2.0264 1.9389 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8664 -86.8933 -83.3441 15.5632 1.7064 12.5067

Report data Creative Commons License
This HTML file Creative Commons License