GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495858
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: -936.559860953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.0568 5.9050 7.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271

JOB |

Energies

Energy Value Units
SCF Done: -936.559860953 Eh
Zero-point correction 0.211229 Eh
Thermal correction to Energy 0.234110 Eh
Thermal correction to Enthalpy 0.235055 Eh
Thermal correction to Gibbs Free Energy 0.160205 Eh
Sum of electronic and zero-point Energies -936.348632 Eh
Sum of electronic and thermal Energies -936.325751 Eh
Sum of electronic and thermal Enthalpies -936.324806 Eh
Sum of electronic and thermal Free Energies -936.399656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.0568 5.9050 7.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271

JOB |

Energies

Energy Value Units
SCF Done: -936.559860953 Eh

Energy Value Units
HF -936.559861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.0568 5.9050 7.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271

JOB |

Energies

Energy Value Units
SCF Done: -936.559860953 Eh

Energy Value Units
HF -936.559861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.0568 5.9050 7.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603768278 Eh

Energy Value Units
HF -936.6037683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4115 0.0062 5.8475 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3402 -79.6142 -69.2523 -12.1646 -8.6531 -3.1385

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