GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498476
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

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: -783.143390567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0757 1.9306 -0.3867 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -783.143390567 Eh
Zero-point correction 0.148232 Eh
Thermal correction to Energy 0.167368 Eh
Thermal correction to Enthalpy 0.168312 Eh
Thermal correction to Gibbs Free Energy 0.099224 Eh
Sum of electronic and zero-point Energies -782.995159 Eh
Sum of electronic and thermal Energies -782.976023 Eh
Sum of electronic and thermal Enthalpies -782.975079 Eh
Sum of electronic and thermal Free Energies -783.044166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0757 1.9306 -0.3867 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4528 -84.7470 -71.3219 12.7615 16.4140 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -783.143390567 Eh

Energy Value Units
HF -783.1433906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0757 1.9306 -0.3867 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -783.143390567 Eh

Energy Value Units
HF -783.1433906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0757 1.9306 -0.3867 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -783.180686442 Eh

Energy Value Units
HF -783.1806864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8150 2.0580 -0.3296 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4164 -83.5743 -70.7259 12.4068 15.6138 3.7793

Report data Creative Commons License
This HTML file Creative Commons License