GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498060
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: -1013.04350341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8960 0.4930 2.2811 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893

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Energies

Energy Value Units
SCF Done: -1013.04350341 Eh
Zero-point correction 0.235308 Eh
Thermal correction to Energy 0.261126 Eh
Thermal correction to Enthalpy 0.262070 Eh
Thermal correction to Gibbs Free Energy 0.180851 Eh
Sum of electronic and zero-point Energies -1012.808195 Eh
Sum of electronic and thermal Energies -1012.782378 Eh
Sum of electronic and thermal Enthalpies -1012.781434 Eh
Sum of electronic and thermal Free Energies -1012.862652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8960 0.4930 2.2811 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893

JOB |

Energies

Energy Value Units
SCF Done: -1013.04350341 Eh

Energy Value Units
HF -1013.0435034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8960 0.4930 2.2811 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893

JOB |

Energies

Energy Value Units
SCF Done: -1013.04350341 Eh

Energy Value Units
HF -1013.0435034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8960 0.4930 2.2811 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.09037419 Eh

Energy Value Units
HF -1013.0903742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9110 0.6096 2.1342 7.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9831 -85.0896 -75.8690 8.4019 13.7768 5.7090

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