GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498005
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: -1013.04423847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8543 5.9732 4.6482 8.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9311 -58.7441 -94.0038 14.9438 -7.9076 0.5369

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Energies

Energy Value Units
SCF Done: -1013.04423847 Eh
Zero-point correction 0.234305 Eh
Thermal correction to Energy 0.260290 Eh
Thermal correction to Enthalpy 0.261234 Eh
Thermal correction to Gibbs Free Energy 0.178659 Eh
Sum of electronic and zero-point Energies -1012.809934 Eh
Sum of electronic and thermal Energies -1012.783949 Eh
Sum of electronic and thermal Enthalpies -1012.783005 Eh
Sum of electronic and thermal Free Energies -1012.865580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8543 5.9732 4.6482 8.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9311 -58.7442 -94.0039 14.9438 -7.9076 0.5369

JOB |

Energies

Energy Value Units
SCF Done: -1013.04423847 Eh

Energy Value Units
HF -1013.0442385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8543 5.9732 4.6482 8.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9311 -58.7442 -94.0039 14.9438 -7.9076 0.5369

JOB |

Energies

Energy Value Units
SCF Done: -1013.04423847 Eh

Energy Value Units
HF -1013.0442385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8543 5.9732 4.6482 8.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9311 -58.7442 -94.0039 14.9438 -7.9076 0.5369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.09054065 Eh

Energy Value Units
HF -1013.0905406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8684 5.8972 4.3180 8.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8149 -58.3929 -92.7308 14.9664 -7.7155 0.6481

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