GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495902
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: -936.558861767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2980 3.0825 -2.2921 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8004 -60.2077 -94.0066 -0.8271 1.3231 -1.6000

JOB |

Energies

Energy Value Units
SCF Done: -936.558861767 Eh
Zero-point correction 0.209532 Eh
Thermal correction to Energy 0.233396 Eh
Thermal correction to Enthalpy 0.234341 Eh
Thermal correction to Gibbs Free Energy 0.156736 Eh
Sum of electronic and zero-point Energies -936.349329 Eh
Sum of electronic and thermal Energies -936.325465 Eh
Sum of electronic and thermal Enthalpies -936.324521 Eh
Sum of electronic and thermal Free Energies -936.402126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2980 3.0825 -2.2921 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8004 -60.2077 -94.0066 -0.8271 1.3231 -1.6000

JOB |

Energies

Energy Value Units
SCF Done: -936.558861767 Eh

Energy Value Units
HF -936.5588618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2980 3.0825 -2.2921 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8004 -60.2077 -94.0066 -0.8271 1.3230 -1.6000

JOB |

Energies

Energy Value Units
SCF Done: -936.558861767 Eh

Energy Value Units
HF -936.5588618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2980 3.0825 -2.2921 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8004 -60.2077 -94.0066 -0.8271 1.3230 -1.6000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602656171 Eh

Energy Value Units
HF -936.6026562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1882 3.1875 -2.2769 6.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4958 -60.2403 -92.6999 -1.0410 1.1744 -1.4203

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