GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495932
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: -936.556775889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1835 -2.9623 1.2590 8.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855

JOB |

Energies

Energy Value Units
SCF Done: -936.556775889 Eh
Zero-point correction 0.209775 Eh
Thermal correction to Energy 0.233735 Eh
Thermal correction to Enthalpy 0.234679 Eh
Thermal correction to Gibbs Free Energy 0.156431 Eh
Sum of electronic and zero-point Energies -936.347001 Eh
Sum of electronic and thermal Energies -936.323041 Eh
Sum of electronic and thermal Enthalpies -936.322097 Eh
Sum of electronic and thermal Free Energies -936.400345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1835 -2.9623 1.2590 8.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855

JOB |

Energies

Energy Value Units
SCF Done: -936.556775889 Eh

Energy Value Units
HF -936.5567759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1835 -2.9623 1.2590 8.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855

JOB |

Energies

Energy Value Units
SCF Done: -936.556775889 Eh

Energy Value Units
HF -936.5567759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1835 -2.9623 1.2590 8.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.600999556 Eh

Energy Value Units
HF -936.6009996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9341 -3.0055 1.3576 8.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1574 -70.8115 -87.9923 3.8082 9.2354 -3.7373

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