GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495872
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: -936.558866885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2545 0.0844 -0.5475 8.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691

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Energies

Energy Value Units
SCF Done: -936.558866885 Eh
Zero-point correction 0.210072 Eh
Thermal correction to Energy 0.233626 Eh
Thermal correction to Enthalpy 0.234570 Eh
Thermal correction to Gibbs Free Energy 0.156762 Eh
Sum of electronic and zero-point Energies -936.348795 Eh
Sum of electronic and thermal Energies -936.325241 Eh
Sum of electronic and thermal Enthalpies -936.324297 Eh
Sum of electronic and thermal Free Energies -936.402105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2545 0.0844 -0.5475 8.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4338 -92.7418 -67.0003 1.5531 1.4869 11.6691

JOB |

Energies

Energy Value Units
SCF Done: -936.558866885 Eh

Energy Value Units
HF -936.5588669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2545 0.0844 -0.5475 8.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691

JOB |

Energies

Energy Value Units
SCF Done: -936.558866885 Eh

Energy Value Units
HF -936.5588669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2545 0.0844 -0.5475 8.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4337 -92.7418 -67.0003 1.5530 1.4869 11.6691

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602852876 Eh

Energy Value Units
HF -936.6028529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2757 0.1375 -0.4204 8.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9121 -91.2227 -66.3876 1.8712 1.4369 11.2108

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