GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498571
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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

JOB |

Energies

Energy Value Units
SCF Done: -783.056153545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 1.1247 -0.2829 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -783.056153545 Eh
Zero-point correction 0.154873 Eh
Thermal correction to Energy 0.171980 Eh
Thermal correction to Enthalpy 0.172925 Eh
Thermal correction to Gibbs Free Energy 0.110432 Eh
Sum of electronic and zero-point Energies -782.901281 Eh
Sum of electronic and thermal Energies -782.884173 Eh
Sum of electronic and thermal Enthalpies -782.883229 Eh
Sum of electronic and thermal Free Energies -782.945722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 1.1247 -0.2829 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -783.056153545 Eh

Energy Value Units
HF -783.0561535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 1.1247 -0.2829 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -783.056153545 Eh

Energy Value Units
HF -783.0561535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 1.1247 -0.2829 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -783.097121208 Eh

Energy Value Units
HF -783.0971212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 1.0483 -0.2510 1.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7460 -74.1269 -81.0797 3.7983 0.4555 0.0933

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