GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497955
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: -1013.04403238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2734 0.6129 0.3777 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850

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Energies

Energy Value Units
SCF Done: -1013.04403238 Eh
Zero-point correction 0.234794 Eh
Thermal correction to Energy 0.260626 Eh
Thermal correction to Enthalpy 0.261570 Eh
Thermal correction to Gibbs Free Energy 0.179920 Eh
Sum of electronic and zero-point Energies -1012.809238 Eh
Sum of electronic and thermal Energies -1012.783406 Eh
Sum of electronic and thermal Enthalpies -1012.782462 Eh
Sum of electronic and thermal Free Energies -1012.864112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2734 0.6129 0.3777 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850

JOB |

Energies

Energy Value Units
SCF Done: -1013.04403238 Eh

Energy Value Units
HF -1013.0440324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2734 0.6129 0.3777 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850

JOB |

Energies

Energy Value Units
SCF Done: -1013.04403238 Eh

Energy Value Units
HF -1013.0440324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2734 0.6129 0.3777 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8595 -87.2261 -91.6801 22.2255 -14.4251 -1.2850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.09052597 Eh

Energy Value Units
HF -1013.090526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3624 0.6753 0.5266 6.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6257 -86.0011 -90.3295 21.7540 -13.8035 -1.4055

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