GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496702
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: -1471.49658625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 3.1022 8.1181 8.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1105 -164.7326 -163.8857 -9.7013 -5.9828 13.9035

JOB |

Energies

Energy Value Units
SCF Done: -1471.49658625 Eh
Zero-point correction 0.374638 Eh
Thermal correction to Energy 0.415683 Eh
Thermal correction to Enthalpy 0.416627 Eh
Thermal correction to Gibbs Free Energy 0.300770 Eh
Sum of electronic and zero-point Energies -1471.121948 Eh
Sum of electronic and thermal Energies -1471.080903 Eh
Sum of electronic and thermal Enthalpies -1471.079959 Eh
Sum of electronic and thermal Free Energies -1471.195817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 3.1022 8.1181 8.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1105 -164.7326 -163.8858 -9.7013 -5.9828 13.9035

JOB |

Energies

Energy Value Units
SCF Done: -1471.49658625 Eh

Energy Value Units
HF -1471.4965862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 3.1022 8.1181 8.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1106 -164.7326 -163.8857 -9.7013 -5.9828 13.9035

JOB |

Energies

Energy Value Units
SCF Done: -1471.49658625 Eh

Energy Value Units
HF -1471.4965862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 3.1022 8.1181 8.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1106 -164.7326 -163.8857 -9.7013 -5.9828 13.9035

JOB |

Energies

Energy Value Units
SCF Done: -1471.55909925 Eh

Energy Value Units
HF -1471.5590993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 2.8542 7.9414 8.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6130 -162.4457 -161.3876 -8.9129 -6.1804 13.6000

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