GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495852
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: -936.555916995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 4.2913 4.8689 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022

JOB |

Energies

Energy Value Units
SCF Done: -936.555916995 Eh
Zero-point correction 0.209253 Eh
Thermal correction to Energy 0.233290 Eh
Thermal correction to Enthalpy 0.234234 Eh
Thermal correction to Gibbs Free Energy 0.155238 Eh
Sum of electronic and zero-point Energies -936.346664 Eh
Sum of electronic and thermal Energies -936.322627 Eh
Sum of electronic and thermal Enthalpies -936.321683 Eh
Sum of electronic and thermal Free Energies -936.400679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 4.2913 4.8689 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022

JOB |

Energies

Energy Value Units
SCF Done: -936.555916995 Eh

Energy Value Units
HF -936.555917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 4.2913 4.8689 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022

JOB |

Energies

Energy Value Units
SCF Done: -936.555916995 Eh

Energy Value Units
HF -936.555917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 4.2913 4.8689 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5870 -101.7627 -73.8246 -1.8547 -7.5641 7.4022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.599967588 Eh

Energy Value Units
HF -936.5999676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 4.4151 4.8539 6.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6342 -99.8526 -73.2043 -2.1653 -7.4635 7.0463

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