GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496648
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: -1471.49842889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7060 -1.5828 -0.3097 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927

JOB |

Energies

Energy Value Units
SCF Done: -1471.49842889 Eh
Zero-point correction 0.374635 Eh
Thermal correction to Energy 0.415750 Eh
Thermal correction to Enthalpy 0.416694 Eh
Thermal correction to Gibbs Free Energy 0.301432 Eh
Sum of electronic and zero-point Energies -1471.123794 Eh
Sum of electronic and thermal Energies -1471.082679 Eh
Sum of electronic and thermal Enthalpies -1471.081735 Eh
Sum of electronic and thermal Free Energies -1471.196997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7060 -1.5828 -0.3097 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6926

JOB |

Energies

Energy Value Units
SCF Done: -1471.49842889 Eh

Energy Value Units
HF -1471.4984289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7060 -1.5828 -0.3097 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927

JOB |

Energies

Energy Value Units
SCF Done: -1471.49842889 Eh

Energy Value Units
HF -1471.4984289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7060 -1.5828 -0.3097 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927

JOB |

Energies

Energy Value Units
SCF Done: -1471.56074027 Eh

Energy Value Units
HF -1471.5607403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6270 -1.7052 -0.4905 4.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1100 -145.0345 -175.1692 -4.3765 3.7570 13.0678

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