GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495892
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: -936.559249060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 2.5336 0.6578 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595

JOB |

Energies

Energy Value Units
SCF Done: -936.559249060 Eh
Zero-point correction 0.209860 Eh
Thermal correction to Energy 0.233734 Eh
Thermal correction to Enthalpy 0.234678 Eh
Thermal correction to Gibbs Free Energy 0.157993 Eh
Sum of electronic and zero-point Energies -936.349389 Eh
Sum of electronic and thermal Energies -936.325515 Eh
Sum of electronic and thermal Enthalpies -936.324571 Eh
Sum of electronic and thermal Free Energies -936.401257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 2.5336 0.6578 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595

JOB |

Energies

Energy Value Units
SCF Done: -936.559249060 Eh

Energy Value Units
HF -936.5592491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 2.5336 0.6578 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595

JOB |

Energies

Energy Value Units
SCF Done: -936.559249060 Eh

Energy Value Units
HF -936.5592491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 2.5336 0.6578 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603342044 Eh

Energy Value Units
HF -936.603342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6075 2.6448 0.7354 4.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4464 -71.1673 -83.2281 14.7057 -12.8066 14.4393

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