GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496652
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: -1471.49665468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -3.0879 -2.1850 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467

JOB |

Energies

Energy Value Units
SCF Done: -1471.49665468 Eh
Zero-point correction 0.374695 Eh
Thermal correction to Energy 0.415829 Eh
Thermal correction to Enthalpy 0.416773 Eh
Thermal correction to Gibbs Free Energy 0.299584 Eh
Sum of electronic and zero-point Energies -1471.121960 Eh
Sum of electronic and thermal Energies -1471.080826 Eh
Sum of electronic and thermal Enthalpies -1471.079882 Eh
Sum of electronic and thermal Free Energies -1471.197071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -3.0879 -2.1850 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8831 -162.3258 -170.2433 0.5483 -2.3837 -11.4466

JOB |

Energies

Energy Value Units
SCF Done: -1471.49665468 Eh

Energy Value Units
HF -1471.4966547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -3.0879 -2.1850 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467

JOB |

Energies

Energy Value Units
SCF Done: -1471.49665468 Eh

Energy Value Units
HF -1471.4966547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -3.0879 -2.1850 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467

JOB |

Energies

Energy Value Units
SCF Done: -1471.55906114 Eh

Energy Value Units
HF -1471.5590611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1089 -2.6971 -2.1751 4.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2544 -160.2295 -167.5664 0.6070 -2.5561 -10.5961

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