GENERAL INFO

Title: /4H2O/4H2O-BF3/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499073
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.624044467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 5.5339 0.1517 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337

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Energies

Energy Value Units
SCF Done: -630.624044467 Eh
Zero-point correction 0.110508 Eh
Thermal correction to Energy 0.124240 Eh
Thermal correction to Enthalpy 0.125184 Eh
Thermal correction to Gibbs Free Energy 0.069225 Eh
Sum of electronic and zero-point Energies -630.513536 Eh
Sum of electronic and thermal Energies -630.499804 Eh
Sum of electronic and thermal Enthalpies -630.498860 Eh
Sum of electronic and thermal Free Energies -630.554819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 5.5339 0.1517 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337

JOB |

Energies

Energy Value Units
SCF Done: -630.624044467 Eh

Energy Value Units
HF -630.6240445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 5.5339 0.1517 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337

JOB |

Energies

Energy Value Units
SCF Done: -630.624044467 Eh

Energy Value Units
HF -630.6240445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9744 5.5339 0.1517 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.657630108 Eh

Energy Value Units
HF -630.6576301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9164 5.6313 0.1025 5.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8818 -54.3303 -48.3474 -4.1184 -6.9079 6.4883

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