GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495886
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: -936.559166540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3703 -0.1965 -6.2358 8.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146

JOB |

Energies

Energy Value Units
SCF Done: -936.559166540 Eh
Zero-point correction 0.210890 Eh
Thermal correction to Energy 0.234240 Eh
Thermal correction to Enthalpy 0.235184 Eh
Thermal correction to Gibbs Free Energy 0.159842 Eh
Sum of electronic and zero-point Energies -936.348276 Eh
Sum of electronic and thermal Energies -936.324927 Eh
Sum of electronic and thermal Enthalpies -936.323983 Eh
Sum of electronic and thermal Free Energies -936.399325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3704 -0.1965 -6.2358 8.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146

JOB |

Energies

Energy Value Units
SCF Done: -936.559166540 Eh

Energy Value Units
HF -936.5591665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3703 -0.1965 -6.2358 8.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146

JOB |

Energies

Energy Value Units
SCF Done: -936.559166540 Eh

Energy Value Units
HF -936.5591665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3703 -0.1965 -6.2358 8.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603290540 Eh

Energy Value Units
HF -936.6032905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3403 -0.3476 -5.8953 8.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1759 -82.6532 -85.6603 -17.6733 9.8023 -1.1359

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