GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498579
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: -783.053643249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 0.8845 0.9901 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020

JOB |

Energies

Energy Value Units
SCF Done: -783.053643249 Eh
Zero-point correction 0.154401 Eh
Thermal correction to Energy 0.172002 Eh
Thermal correction to Enthalpy 0.172947 Eh
Thermal correction to Gibbs Free Energy 0.109062 Eh
Sum of electronic and zero-point Energies -782.899242 Eh
Sum of electronic and thermal Energies -782.881641 Eh
Sum of electronic and thermal Enthalpies -782.880697 Eh
Sum of electronic and thermal Free Energies -782.944581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 0.8845 0.9901 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6329 -84.4842 -79.4906 -1.5364 -4.0583 1.9020

JOB |

Energies

Energy Value Units
SCF Done: -783.053643249 Eh

Energy Value Units
HF -783.0536432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 0.8845 0.9901 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020

JOB |

Energies

Energy Value Units
SCF Done: -783.053643249 Eh

Energy Value Units
HF -783.0536432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 0.8845 0.9901 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020

JOB |

Energies

Energy Value Units
SCF Done: -783.094134073 Eh

Energy Value Units
HF -783.0941341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 0.8174 0.9296 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5276 -83.4326 -78.5948 -1.4782 -3.8536 1.7837

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