GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498172
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: -784.015764798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 6.6831 -3.7255 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025

JOB |

Energies

Energy Value Units
SCF Done: -784.015764798 Eh
Zero-point correction 0.171245 Eh
Thermal correction to Energy 0.190193 Eh
Thermal correction to Enthalpy 0.191137 Eh
Thermal correction to Gibbs Free Energy 0.122372 Eh
Sum of electronic and zero-point Energies -783.844520 Eh
Sum of electronic and thermal Energies -783.825572 Eh
Sum of electronic and thermal Enthalpies -783.824627 Eh
Sum of electronic and thermal Free Energies -783.893393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 6.6831 -3.7255 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025

JOB |

Energies

Energy Value Units
SCF Done: -784.015764798 Eh

Energy Value Units
HF -784.0157648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 6.6831 -3.7255 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025

JOB |

Energies

Energy Value Units
SCF Done: -784.015764798 Eh

Energy Value Units
HF -784.0157648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 6.6831 -3.7255 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
18.1075 -54.0833 -51.2730 -8.6366 0.7447 -0.8025

JOB |

Energies

Energy Value Units
SCF Done: -784.054364904 Eh

Energy Value Units
HF -784.0543649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0077 6.6937 -3.6570 7.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
18.3738 -53.5589 -50.8927 -8.7550 0.8712 -0.6641

Report data Creative Commons License
This HTML file Creative Commons License