GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495884
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: -936.553616309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 7.2200 -1.4592 7.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655

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Energies

Energy Value Units
SCF Done: -936.553616309 Eh
Zero-point correction 0.209338 Eh
Thermal correction to Energy 0.233702 Eh
Thermal correction to Enthalpy 0.234646 Eh
Thermal correction to Gibbs Free Energy 0.153931 Eh
Sum of electronic and zero-point Energies -936.344278 Eh
Sum of electronic and thermal Energies -936.319914 Eh
Sum of electronic and thermal Enthalpies -936.318970 Eh
Sum of electronic and thermal Free Energies -936.399686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 7.2200 -1.4592 7.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1788 -83.1490 -85.0064 -8.8490 6.7825 7.5655

JOB |

Energies

Energy Value Units
SCF Done: -936.553616309 Eh

Energy Value Units
HF -936.5536163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 7.2200 -1.4592 7.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655

JOB |

Energies

Energy Value Units
SCF Done: -936.553616309 Eh

Energy Value Units
HF -936.5536163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 7.2200 -1.4592 7.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.597958972 Eh

Energy Value Units
HF -936.597959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2035 7.1959 -1.4430 7.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0416 -82.1243 -83.7961 -8.1167 6.7158 7.2051

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