GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498269
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: -784.016236953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7304 -1.5140 -1.6041 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -784.016236953 Eh
Zero-point correction 0.171901 Eh
Thermal correction to Energy 0.190686 Eh
Thermal correction to Enthalpy 0.191630 Eh
Thermal correction to Gibbs Free Energy 0.123491 Eh
Sum of electronic and zero-point Energies -783.844336 Eh
Sum of electronic and thermal Energies -783.825551 Eh
Sum of electronic and thermal Enthalpies -783.824607 Eh
Sum of electronic and thermal Free Energies -783.892746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7304 -1.5140 -1.6041 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -784.016236953 Eh

Energy Value Units
HF -784.016237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7304 -1.5140 -1.6041 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -784.016236953 Eh

Energy Value Units
HF -784.016237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7304 -1.5140 -1.6041 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
14.3345 -48.3384 -54.5318 6.9256 4.5810 -2.9370

JOB |

Energies

Energy Value Units
SCF Done: -784.054892995 Eh

Energy Value Units
HF -784.054893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6406 -1.3525 -1.6181 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
15.2524 -47.7987 -54.1184 6.4003 4.1779 -2.7982

Report data Creative Commons License
This HTML file Creative Commons License