GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495850
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: -936.559145299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4514 0.8255 -0.7152 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173

JOB |

Energies

Energy Value Units
SCF Done: -936.559145299 Eh
Zero-point correction 0.209618 Eh
Thermal correction to Energy 0.233213 Eh
Thermal correction to Enthalpy 0.234157 Eh
Thermal correction to Gibbs Free Energy 0.156762 Eh
Sum of electronic and zero-point Energies -936.349528 Eh
Sum of electronic and thermal Energies -936.325932 Eh
Sum of electronic and thermal Enthalpies -936.324988 Eh
Sum of electronic and thermal Free Energies -936.402383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4514 0.8255 -0.7152 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8206 -73.8567 -83.0819 8.9175 0.7369 10.3173

JOB |

Energies

Energy Value Units
SCF Done: -936.559145299 Eh

Energy Value Units
HF -936.5591453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4514 0.8255 -0.7152 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173

JOB |

Energies

Energy Value Units
SCF Done: -936.559145299 Eh

Energy Value Units
HF -936.5591453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4514 0.8255 -0.7152 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602966161 Eh

Energy Value Units
HF -936.6029662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4186 1.0305 -0.5719 6.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2798 -73.1931 -81.9561 8.8944 0.8862 9.9966

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