GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495866
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: -936.559122180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7582 8.0219 -4.4466 12.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202

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Energies

Energy Value Units
SCF Done: -936.559122180 Eh
Zero-point correction 0.209471 Eh
Thermal correction to Energy 0.232997 Eh
Thermal correction to Enthalpy 0.233941 Eh
Thermal correction to Gibbs Free Energy 0.157504 Eh
Sum of electronic and zero-point Energies -936.349651 Eh
Sum of electronic and thermal Energies -936.326126 Eh
Sum of electronic and thermal Enthalpies -936.325181 Eh
Sum of electronic and thermal Free Energies -936.401619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7582 8.0219 -4.4466 12.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202

JOB |

Energies

Energy Value Units
SCF Done: -936.559122180 Eh

Energy Value Units
HF -936.5591222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7582 8.0219 -4.4466 12.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202

JOB |

Energies

Energy Value Units
SCF Done: -936.559122180 Eh

Energy Value Units
HF -936.5591222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7582 8.0219 -4.4466 12.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.603107837 Eh

Energy Value Units
HF -936.6031078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6360 7.9101 -4.4259 12.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4786 -73.4685 -83.2870 0.9060 -18.4614 8.5115

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