GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496500
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: -860.074101176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1687 4.5028 0.6836 6.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872

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Energies

Energy Value Units
SCF Done: -860.074101176 Eh
Zero-point correction 0.185277 Eh
Thermal correction to Energy 0.206099 Eh
Thermal correction to Enthalpy 0.207043 Eh
Thermal correction to Gibbs Free Energy 0.134695 Eh
Sum of electronic and zero-point Energies -859.888825 Eh
Sum of electronic and thermal Energies -859.868002 Eh
Sum of electronic and thermal Enthalpies -859.867058 Eh
Sum of electronic and thermal Free Energies -859.939406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1687 4.5028 0.6836 6.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872

JOB |

Energies

Energy Value Units
SCF Done: -860.074101176 Eh

Energy Value Units
HF -860.0741012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1687 4.5028 0.6836 6.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872

JOB |

Energies

Energy Value Units
SCF Done: -860.074101176 Eh

Energy Value Units
HF -860.0741012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1687 4.5028 0.6836 6.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.114938464 Eh

Energy Value Units
HF -860.1149385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0822 4.7689 0.4849 6.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3790 -71.6028 -65.4631 -9.8946 -13.7145 15.6735

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