GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495930
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: -936.559002229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1359 0.1647 5.3308 8.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540

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Energies

Energy Value Units
SCF Done: -936.559002229 Eh
Zero-point correction 0.208828 Eh
Thermal correction to Energy 0.232838 Eh
Thermal correction to Enthalpy 0.233782 Eh
Thermal correction to Gibbs Free Energy 0.155127 Eh
Sum of electronic and zero-point Energies -936.350175 Eh
Sum of electronic and thermal Energies -936.326164 Eh
Sum of electronic and thermal Enthalpies -936.325220 Eh
Sum of electronic and thermal Free Energies -936.403875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1359 0.1647 5.3308 8.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540

JOB |

Energies

Energy Value Units
SCF Done: -936.559002229 Eh

Energy Value Units
HF -936.5590022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1359 0.1647 5.3308 8.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540

JOB |

Energies

Energy Value Units
SCF Done: -936.559002229 Eh

Energy Value Units
HF -936.5590022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1359 0.1647 5.3308 8.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602673474 Eh

Energy Value Units
HF -936.6026735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1703 0.3086 5.1228 8.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7528 -65.8584 -88.6893 -9.0215 9.1587 -4.7251

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