GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496658
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: -1471.49983983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 5.1385 -1.2584 5.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123

JOB |

Energies

Energy Value Units
SCF Done: -1471.49983983 Eh
Zero-point correction 0.375342 Eh
Thermal correction to Energy 0.415952 Eh
Thermal correction to Enthalpy 0.416896 Eh
Thermal correction to Gibbs Free Energy 0.304081 Eh
Sum of electronic and zero-point Energies -1471.124497 Eh
Sum of electronic and thermal Energies -1471.083888 Eh
Sum of electronic and thermal Enthalpies -1471.082943 Eh
Sum of electronic and thermal Free Energies -1471.195758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 5.1385 -1.2584 5.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5447 -161.0161 -177.5775 20.8514 -6.7305 -10.4123

JOB |

Energies

Energy Value Units
SCF Done: -1471.49983983 Eh

Energy Value Units
HF -1471.4998398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 5.1385 -1.2584 5.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123

JOB |

Energies

Energy Value Units
SCF Done: -1471.49983983 Eh

Energy Value Units
HF -1471.4998398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 5.1385 -1.2584 5.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123

JOB |

Energies

Energy Value Units
SCF Done: -1471.56218466 Eh

Energy Value Units
HF -1471.5621847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8383 5.1749 -1.1546 5.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7770 -158.8812 -174.4515 19.9118 -6.3668 -10.2819

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