GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497945
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.04096504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -1.0994 4.9427 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686

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Energies

Energy Value Units
SCF Done: -1013.04096504 Eh
Zero-point correction 0.233597 Eh
Thermal correction to Energy 0.260207 Eh
Thermal correction to Enthalpy 0.261151 Eh
Thermal correction to Gibbs Free Energy 0.176604 Eh
Sum of electronic and zero-point Energies -1012.807368 Eh
Sum of electronic and thermal Energies -1012.780758 Eh
Sum of electronic and thermal Enthalpies -1012.779814 Eh
Sum of electronic and thermal Free Energies -1012.864361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -1.0994 4.9427 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686

JOB |

Energies

Energy Value Units
SCF Done: -1013.04096504 Eh

Energy Value Units
HF -1013.040965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -1.0994 4.9427 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686

JOB |

Energies

Energy Value Units
SCF Done: -1013.04096504 Eh

Energy Value Units
HF -1013.040965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -1.0994 4.9427 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8253 -82.4834 -88.5188 -10.6902 -5.4735 -9.8686

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08736860 Eh

Energy Value Units
HF -1013.0873686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2183 -1.2800 4.8995 6.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5866 -81.8672 -87.3405 -10.2391 -5.2817 -9.3626

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