GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495838
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: -936.558981862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9980 4.3801 0.9952 8.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384

JOB |

Energies

Energy Value Units
SCF Done: -936.558981862 Eh
Zero-point correction 0.209609 Eh
Thermal correction to Energy 0.233408 Eh
Thermal correction to Enthalpy 0.234352 Eh
Thermal correction to Gibbs Free Energy 0.156766 Eh
Sum of electronic and zero-point Energies -936.349373 Eh
Sum of electronic and thermal Energies -936.325574 Eh
Sum of electronic and thermal Enthalpies -936.324630 Eh
Sum of electronic and thermal Free Energies -936.402216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9980 4.3801 0.9952 8.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384

JOB |

Energies

Energy Value Units
SCF Done: -936.558981862 Eh

Energy Value Units
HF -936.5589819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9980 4.3801 0.9952 8.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384

JOB |

Energies

Energy Value Units
SCF Done: -936.558981862 Eh

Energy Value Units
HF -936.5589819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9980 4.3801 0.9952 8.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -60.8306 -88.7968 6.5529 11.1051 -1.4384

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602756893 Eh

Energy Value Units
HF -936.6027569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7980 4.4186 0.8396 8.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9771 -60.8394 -87.6853 6.4789 10.6338 -1.2697

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