GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495924
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: -936.559471564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7816 -3.3922 -0.5619 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -936.559471564 Eh
Zero-point correction 0.209830 Eh
Thermal correction to Energy 0.232592 Eh
Thermal correction to Enthalpy 0.233536 Eh
Thermal correction to Gibbs Free Energy 0.158716 Eh
Sum of electronic and zero-point Energies -936.349642 Eh
Sum of electronic and thermal Energies -936.326879 Eh
Sum of electronic and thermal Enthalpies -936.325935 Eh
Sum of electronic and thermal Free Energies -936.400756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7816 -3.3922 -0.5619 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -936.559471564 Eh

Energy Value Units
HF -936.5594716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7816 -3.3922 -0.5619 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -936.559471564 Eh

Energy Value Units
HF -936.5594716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7816 -3.3922 -0.5619 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603476410 Eh

Energy Value Units
HF -936.6034764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7452 -3.3467 -0.6833 10.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7389 -63.0523 -86.7787 -8.7142 -10.1977 0.9925

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