GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498567
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: -783.056515489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9136 -0.1218 -0.5420 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958

JOB |

Energies

Energy Value Units
SCF Done: -783.056515489 Eh
Zero-point correction 0.154683 Eh
Thermal correction to Energy 0.172213 Eh
Thermal correction to Enthalpy 0.173157 Eh
Thermal correction to Gibbs Free Energy 0.110171 Eh
Sum of electronic and zero-point Energies -782.901833 Eh
Sum of electronic and thermal Energies -782.884303 Eh
Sum of electronic and thermal Enthalpies -782.883359 Eh
Sum of electronic and thermal Free Energies -782.946345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9136 -0.1218 -0.5420 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958

JOB |

Energies

Energy Value Units
SCF Done: -783.056515489 Eh

Energy Value Units
HF -783.0565155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9136 -0.1218 -0.5420 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958

JOB |

Energies

Energy Value Units
SCF Done: -783.056515489 Eh

Energy Value Units
HF -783.0565155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9136 -0.1218 -0.5420 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958

JOB |

Energies

Energy Value Units
SCF Done: -783.097413417 Eh

Energy Value Units
HF -783.0974134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 -0.1145 -0.5100 2.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2261 -80.9665 -74.1808 4.7333 2.1468 2.3848

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