GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498009
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

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Energies

Energy Value Units
SCF Done: -1013.04271149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7584 4.6038 3.6532 9.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765

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Energies

Energy Value Units
SCF Done: -1013.04271149 Eh
Zero-point correction 0.234788 Eh
Thermal correction to Energy 0.259840 Eh
Thermal correction to Enthalpy 0.260785 Eh
Thermal correction to Gibbs Free Energy 0.180518 Eh
Sum of electronic and zero-point Energies -1012.807923 Eh
Sum of electronic and thermal Energies -1012.782871 Eh
Sum of electronic and thermal Enthalpies -1012.781927 Eh
Sum of electronic and thermal Free Energies -1012.862194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7584 4.6038 3.6532 9.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765

JOB |

Energies

Energy Value Units
SCF Done: -1013.04271149 Eh

Energy Value Units
HF -1013.0427115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7584 4.6038 3.6532 9.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765

JOB |

Energies

Energy Value Units
SCF Done: -1013.04271149 Eh

Energy Value Units
HF -1013.0427115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7584 4.6038 3.6532 9.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1103 -73.1862 -86.2826 6.7430 10.8505 -2.3765

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08918315 Eh

Energy Value Units
HF -1013.0891831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6721 4.5690 3.7146 9.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5922 -72.3914 -85.1966 6.5595 10.7721 -2.2624

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