GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496654
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: -1471.49847722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4450 -1.2105 5.7204 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577

JOB |

Energies

Energy Value Units
SCF Done: -1471.49847722 Eh
Zero-point correction 0.374368 Eh
Thermal correction to Energy 0.415385 Eh
Thermal correction to Enthalpy 0.416329 Eh
Thermal correction to Gibbs Free Energy 0.300930 Eh
Sum of electronic and zero-point Energies -1471.124110 Eh
Sum of electronic and thermal Energies -1471.083092 Eh
Sum of electronic and thermal Enthalpies -1471.082148 Eh
Sum of electronic and thermal Free Energies -1471.197547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4450 -1.2105 5.7204 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1895 -173.1102 -171.7754 -29.6643 19.3623 -2.2577

JOB |

Energies

Energy Value Units
SCF Done: -1471.49847722 Eh

Energy Value Units
HF -1471.4984772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4450 -1.2105 5.7204 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577

JOB |

Energies

Energy Value Units
SCF Done: -1471.49847722 Eh

Energy Value Units
HF -1471.4984772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4450 -1.2105 5.7204 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577

JOB |

Energies

Energy Value Units
SCF Done: -1471.56023890 Eh

Energy Value Units
HF -1471.5602389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1655 -1.0549 5.7075 5.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7468 -170.1046 -169.1279 -28.5905 18.3659 -2.3472

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