GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497953
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: -1013.04066366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7940 1.3420 6.1001 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997

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Energies

Energy Value Units
SCF Done: -1013.04066366 Eh
Zero-point correction 0.234902 Eh
Thermal correction to Energy 0.261119 Eh
Thermal correction to Enthalpy 0.262063 Eh
Thermal correction to Gibbs Free Energy 0.178255 Eh
Sum of electronic and zero-point Energies -1012.805762 Eh
Sum of electronic and thermal Energies -1012.779545 Eh
Sum of electronic and thermal Enthalpies -1012.778600 Eh
Sum of electronic and thermal Free Energies -1012.862409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7940 1.3420 6.1001 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997

JOB |

Energies

Energy Value Units
SCF Done: -1013.04066366 Eh

Energy Value Units
HF -1013.0406637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7940 1.3420 6.1001 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997

JOB |

Energies

Energy Value Units
SCF Done: -1013.04066366 Eh

Energy Value Units
HF -1013.0406637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7940 1.3420 6.1001 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08719550 Eh

Energy Value Units
HF -1013.0871955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8796 1.4428 5.8177 7.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1616 -76.7105 -78.8625 -6.9859 1.9685 16.5426

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