GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498359
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -784.020525375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 5.9016 -0.1376 6.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487

JOB |

Energies

Energy Value Units
SCF Done: -784.020525375 Eh
Zero-point correction 0.172985 Eh
Thermal correction to Energy 0.191169 Eh
Thermal correction to Enthalpy 0.192113 Eh
Thermal correction to Gibbs Free Energy 0.126236 Eh
Sum of electronic and zero-point Energies -783.847540 Eh
Sum of electronic and thermal Energies -783.829357 Eh
Sum of electronic and thermal Enthalpies -783.828413 Eh
Sum of electronic and thermal Free Energies -783.894289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 5.9016 -0.1376 6.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487

JOB |

Energies

Energy Value Units
SCF Done: -784.020525375 Eh

Energy Value Units
HF -784.0205254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 5.9016 -0.1376 6.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487

JOB |

Energies

Energy Value Units
SCF Done: -784.020525375 Eh

Energy Value Units
HF -784.0205254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 5.9016 -0.1376 6.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487

JOB |

Energies

Energy Value Units
SCF Done: -784.059258192 Eh

Energy Value Units
HF -784.0592582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8286 6.0266 -0.4210 6.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1464 -57.1072 -52.3043 11.8654 -5.1296 4.6315

Report data Creative Commons License
This HTML file Creative Commons License