GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496678
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: -1471.94589472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5139 2.3689 -1.0326 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1916 -127.4415 -126.8809 4.2335 2.3731 -2.0093

JOB |

Energies

Energy Value Units
SCF Done: -1471.94589472 Eh
Zero-point correction 0.385200 Eh
Thermal correction to Energy 0.425555 Eh
Thermal correction to Enthalpy 0.426499 Eh
Thermal correction to Gibbs Free Energy 0.312668 Eh
Sum of electronic and zero-point Energies -1471.560695 Eh
Sum of electronic and thermal Energies -1471.520340 Eh
Sum of electronic and thermal Enthalpies -1471.519396 Eh
Sum of electronic and thermal Free Energies -1471.633227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5139 2.3689 -1.0326 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1916 -127.4414 -126.8809 4.2334 2.3731 -2.0093

JOB |

Energies

Energy Value Units
SCF Done: -1471.94589472 Eh

Energy Value Units
HF -1471.9458947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5139 2.3689 -1.0326 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1917 -127.4415 -126.8809 4.2334 2.3731 -2.0093

JOB |

Energies

Energy Value Units
SCF Done: -1471.94589472 Eh

Energy Value Units
HF -1471.9458947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5139 2.3689 -1.0326 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1917 -127.4415 -126.8809 4.2334 2.3731 -2.0093

JOB |

Energies

Energy Value Units
SCF Done: -1472.00670662 Eh

Energy Value Units
HF -1472.0067066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1765 2.6707 -1.0123 5.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0368 -125.8698 -125.2074 3.5013 2.1453 -1.6919

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