GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495870
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: -936.559095097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 4.3332 0.2168 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9986

JOB |

Energies

Energy Value Units
SCF Done: -936.559095097 Eh
Zero-point correction 0.210369 Eh
Thermal correction to Energy 0.233654 Eh
Thermal correction to Enthalpy 0.234598 Eh
Thermal correction to Gibbs Free Energy 0.158881 Eh
Sum of electronic and zero-point Energies -936.348726 Eh
Sum of electronic and thermal Energies -936.325441 Eh
Sum of electronic and thermal Enthalpies -936.324497 Eh
Sum of electronic and thermal Free Energies -936.400215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 4.3332 0.2168 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2113 -75.6448 -69.4436 0.5310 8.8967 -0.9986

JOB |

Energies

Energy Value Units
SCF Done: -936.559095097 Eh

Energy Value Units
HF -936.5590951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 4.3332 0.2168 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9987

JOB |

Energies

Energy Value Units
SCF Done: -936.559095097 Eh

Energy Value Units
HF -936.5590951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 4.3332 0.2168 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602841604 Eh

Energy Value Units
HF -936.6028416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5841 4.0751 0.2793 6.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1498 -74.4630 -68.7751 0.4623 8.6291 -0.9844

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