GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496660
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: -1471.49363817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3053 0.3176 2.6528 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8445 -194.6569 -164.2704 -0.2669 1.8025 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1471.49363817 Eh
Zero-point correction 0.375765 Eh
Thermal correction to Energy 0.416836 Eh
Thermal correction to Enthalpy 0.417780 Eh
Thermal correction to Gibbs Free Energy 0.301392 Eh
Sum of electronic and zero-point Energies -1471.117873 Eh
Sum of electronic and thermal Energies -1471.076802 Eh
Sum of electronic and thermal Enthalpies -1471.075858 Eh
Sum of electronic and thermal Free Energies -1471.192246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3053 0.3176 2.6528 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8445 -194.6569 -164.2704 -0.2669 1.8025 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1471.49363817 Eh

Energy Value Units
HF -1471.4936382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3053 0.3176 2.6528 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8445 -194.6569 -164.2704 -0.2669 1.8025 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1471.49363817 Eh

Energy Value Units
HF -1471.4936382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3053 0.3176 2.6528 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8445 -194.6569 -164.2704 -0.2669 1.8025 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1471.55626162 Eh

Energy Value Units
HF -1471.5562616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1328 0.4563 2.7254 5.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5327 -191.1833 -161.9831 -0.3282 1.6125 -4.8471

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