GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498482
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: -783.142671418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 -3.1288 -1.5432 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850

JOB |

Energies

Energy Value Units
SCF Done: -783.142671418 Eh
Zero-point correction 0.147566 Eh
Thermal correction to Energy 0.166099 Eh
Thermal correction to Enthalpy 0.167043 Eh
Thermal correction to Gibbs Free Energy 0.100322 Eh
Sum of electronic and zero-point Energies -782.995105 Eh
Sum of electronic and thermal Energies -782.976573 Eh
Sum of electronic and thermal Enthalpies -782.975628 Eh
Sum of electronic and thermal Free Energies -783.042350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 -3.1288 -1.5432 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850

JOB |

Energies

Energy Value Units
SCF Done: -783.142671418 Eh

Energy Value Units
HF -783.1426714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 -3.1288 -1.5432 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850

JOB |

Energies

Energy Value Units
SCF Done: -783.142671418 Eh

Energy Value Units
HF -783.1426714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 -3.1288 -1.5432 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850

JOB |

Energies

Energy Value Units
SCF Done: -783.180443711 Eh

Energy Value Units
HF -783.1804437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 -2.9583 -1.5093 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4105 -69.3849 -74.1419 -11.1163 9.7222 -0.6090

Report data Creative Commons License
This HTML file Creative Commons License