GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496644
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 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: -1471.49486452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6424 0.5766 -0.8946 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7265 -211.9326 -160.9892 -9.9146 15.9587 -6.9804

JOB |

Energies

Energy Value Units
SCF Done: -1471.49486452 Eh
Zero-point correction 0.377236 Eh
Thermal correction to Energy 0.417833 Eh
Thermal correction to Enthalpy 0.418777 Eh
Thermal correction to Gibbs Free Energy 0.305672 Eh
Sum of electronic and zero-point Energies -1471.117628 Eh
Sum of electronic and thermal Energies -1471.077032 Eh
Sum of electronic and thermal Enthalpies -1471.076088 Eh
Sum of electronic and thermal Free Energies -1471.189192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6424 0.5766 -0.8946 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7265 -211.9326 -160.9892 -9.9146 15.9587 -6.9804

JOB |

Energies

Energy Value Units
SCF Done: -1471.49486452 Eh

Energy Value Units
HF -1471.4948645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6424 0.5766 -0.8946 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7265 -211.9326 -160.9892 -9.9146 15.9587 -6.9804

JOB |

Energies

Energy Value Units
SCF Done: -1471.49486452 Eh

Energy Value Units
HF -1471.4948645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6424 0.5766 -0.8946 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7265 -211.9326 -160.9892 -9.9146 15.9587 -6.9804

JOB |

Energies

Energy Value Units
SCF Done: -1471.55818645 Eh

Energy Value Units
HF -1471.5581864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6227 0.4379 -0.7380 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3763 -207.2696 -159.0020 -9.5023 15.1027 -6.6414

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