GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496706
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: -1471.49925862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7276 0.7691 -3.8960 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139

JOB |

Energies

Energy Value Units
SCF Done: -1471.49925862 Eh
Zero-point correction 0.374339 Eh
Thermal correction to Energy 0.414925 Eh
Thermal correction to Enthalpy 0.415869 Eh
Thermal correction to Gibbs Free Energy 0.301981 Eh
Sum of electronic and zero-point Energies -1471.124920 Eh
Sum of electronic and thermal Energies -1471.084333 Eh
Sum of electronic and thermal Enthalpies -1471.083389 Eh
Sum of electronic and thermal Free Energies -1471.197278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7276 0.7691 -3.8960 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139

JOB |

Energies

Energy Value Units
SCF Done: -1471.49925862 Eh

Energy Value Units
HF -1471.4992586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7276 0.7691 -3.8960 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139

JOB |

Energies

Energy Value Units
SCF Done: -1471.49925862 Eh

Energy Value Units
HF -1471.4992586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7276 0.7691 -3.8960 4.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139

JOB |

Energies

Energy Value Units
SCF Done: -1471.56026330 Eh

Energy Value Units
HF -1471.5602633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 0.7144 -3.5623 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9576 -155.2607 -181.5102 7.1382 4.0552 13.3494

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