GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495874
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.558964459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6001 1.7526 -3.1592 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989

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Energies

Energy Value Units
SCF Done: -936.558964459 Eh
Zero-point correction 0.209789 Eh
Thermal correction to Energy 0.233612 Eh
Thermal correction to Enthalpy 0.234556 Eh
Thermal correction to Gibbs Free Energy 0.157052 Eh
Sum of electronic and zero-point Energies -936.349176 Eh
Sum of electronic and thermal Energies -936.325352 Eh
Sum of electronic and thermal Enthalpies -936.324408 Eh
Sum of electronic and thermal Free Energies -936.401912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6001 1.7526 -3.1592 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5474 -77.5150 -84.9866 -4.9295 15.4113 -6.0989

JOB |

Energies

Energy Value Units
SCF Done: -936.558964459 Eh

Energy Value Units
HF -936.5589645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6001 1.7526 -3.1592 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989

JOB |

Energies

Energy Value Units
SCF Done: -936.558964459 Eh

Energy Value Units
HF -936.5589645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6001 1.7526 -3.1592 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602880441 Eh

Energy Value Units
HF -936.6028804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4122 1.9065 -2.8662 7.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5333 -76.7692 -83.9889 -4.9039 14.7408 -5.9029

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