GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.071350470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2763 -0.6276 5.6700 6.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486

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Energies

Energy Value Units
SCF Done: -860.071350470 Eh
Zero-point correction 0.183771 Eh
Thermal correction to Energy 0.205591 Eh
Thermal correction to Enthalpy 0.206535 Eh
Thermal correction to Gibbs Free Energy 0.130855 Eh
Sum of electronic and zero-point Energies -859.887579 Eh
Sum of electronic and thermal Energies -859.865760 Eh
Sum of electronic and thermal Enthalpies -859.864816 Eh
Sum of electronic and thermal Free Energies -859.940495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2763 -0.6276 5.6700 6.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486

JOB |

Energies

Energy Value Units
SCF Done: -860.071350470 Eh

Energy Value Units
HF -860.0713505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2763 -0.6276 5.6700 6.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486

JOB |

Energies

Energy Value Units
SCF Done: -860.071350470 Eh

Energy Value Units
HF -860.0713505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2763 -0.6276 5.6700 6.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8978 -62.3683 -69.0652 3.0541 8.9703 10.7486

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.111871309 Eh

Energy Value Units
HF -860.1118713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 -0.8822 5.7351 6.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2329 -61.5484 -68.5162 2.8517 8.6784 10.5288

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