GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496682
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: -1471.94484218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.2986 7.8408 8.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499

JOB |

Energies

Energy Value Units
SCF Done: -1471.94484218 Eh
Zero-point correction 0.385783 Eh
Thermal correction to Energy 0.426309 Eh
Thermal correction to Enthalpy 0.427253 Eh
Thermal correction to Gibbs Free Energy 0.312818 Eh
Sum of electronic and zero-point Energies -1471.559059 Eh
Sum of electronic and thermal Energies -1471.518533 Eh
Sum of electronic and thermal Enthalpies -1471.517589 Eh
Sum of electronic and thermal Free Energies -1471.632024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.2986 7.8408 8.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499

JOB |

Energies

Energy Value Units
SCF Done: -1471.94484218 Eh

Energy Value Units
HF -1471.9448422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.2986 7.8408 8.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499

JOB |

Energies

Energy Value Units
SCF Done: -1471.94484218 Eh

Energy Value Units
HF -1471.9448422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.2986 7.8408 8.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499

JOB |

Energies

Energy Value Units
SCF Done: -1472.00672092 Eh

Energy Value Units
HF -1472.0067209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0816 0.2073 7.8892 8.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6231 -137.4688 -130.0501 7.5378 -8.6027 10.8747

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