GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496690
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: 0 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: -1471.94951179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 1.0263 6.4658 6.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372

JOB |

Energies

Energy Value Units
SCF Done: -1471.94951179 Eh
Zero-point correction 0.385328 Eh
Thermal correction to Energy 0.425344 Eh
Thermal correction to Enthalpy 0.426288 Eh
Thermal correction to Gibbs Free Energy 0.313859 Eh
Sum of electronic and zero-point Energies -1471.564184 Eh
Sum of electronic and thermal Energies -1471.524168 Eh
Sum of electronic and thermal Enthalpies -1471.523224 Eh
Sum of electronic and thermal Free Energies -1471.635653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 1.0263 6.4658 6.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372

JOB |

Energies

Energy Value Units
SCF Done: -1471.94951179 Eh

Energy Value Units
HF -1471.9495118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 1.0263 6.4658 6.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372

JOB |

Energies

Energy Value Units
SCF Done: -1471.94951179 Eh

Energy Value Units
HF -1471.9495118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 1.0263 6.4658 6.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372

JOB |

Energies

Energy Value Units
SCF Done: -1472.01002259 Eh

Energy Value Units
HF -1472.0100226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 0.7190 6.5748 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9244 -150.1566 -118.7931 -3.5209 28.0704 14.5093

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