GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498575
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: -783.053698398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -1.2492 -1.6162 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -783.053698398 Eh
Zero-point correction 0.154532 Eh
Thermal correction to Energy 0.172134 Eh
Thermal correction to Enthalpy 0.173078 Eh
Thermal correction to Gibbs Free Energy 0.109509 Eh
Sum of electronic and zero-point Energies -782.899166 Eh
Sum of electronic and thermal Energies -782.881565 Eh
Sum of electronic and thermal Enthalpies -782.880620 Eh
Sum of electronic and thermal Free Energies -782.944189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -1.2492 -1.6162 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.8534 -72.1317 -4.4625 -1.2969 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -783.053698398 Eh

Energy Value Units
HF -783.0536984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -1.2492 -1.6162 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -783.053698398 Eh

Energy Value Units
HF -783.0536984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -1.2492 -1.6162 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -783.095345770 Eh

Energy Value Units
HF -783.0953458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4819 -1.0586 -1.5251 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2214 -85.7192 -71.5977 -4.2117 -1.2480 -0.2240

Report data Creative Commons License
This HTML file Creative Commons License