GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495848
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: -936.557778350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5222 7.4525 -1.1807 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992

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Energies

Energy Value Units
SCF Done: -936.557778350 Eh
Zero-point correction 0.208985 Eh
Thermal correction to Energy 0.232994 Eh
Thermal correction to Enthalpy 0.233938 Eh
Thermal correction to Gibbs Free Energy 0.154931 Eh
Sum of electronic and zero-point Energies -936.348793 Eh
Sum of electronic and thermal Energies -936.324785 Eh
Sum of electronic and thermal Enthalpies -936.323840 Eh
Sum of electronic and thermal Free Energies -936.402848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5222 7.4525 -1.1807 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992

JOB |

Energies

Energy Value Units
SCF Done: -936.557778351 Eh

Energy Value Units
HF -936.5577784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5222 7.4525 -1.1807 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992

JOB |

Energies

Energy Value Units
SCF Done: -936.557778351 Eh

Energy Value Units
HF -936.5577784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5222 7.4525 -1.1807 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1246 -81.2823 -71.7469 5.8358 10.3774 3.5992

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.601683248 Eh

Energy Value Units
HF -936.6016832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3497 7.3957 -0.9616 9.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3303 -80.4697 -71.1328 5.7751 10.1606 3.2882

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