GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: 0 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: -860.076412124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 3.4995 -3.5782 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173

JOB |

Energies

Energy Value Units
SCF Done: -860.076412124 Eh
Zero-point correction 0.185982 Eh
Thermal correction to Energy 0.206362 Eh
Thermal correction to Enthalpy 0.207306 Eh
Thermal correction to Gibbs Free Energy 0.137737 Eh
Sum of electronic and zero-point Energies -859.890431 Eh
Sum of electronic and thermal Energies -859.870050 Eh
Sum of electronic and thermal Enthalpies -859.869106 Eh
Sum of electronic and thermal Free Energies -859.938675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 3.4995 -3.5782 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173

JOB |

Energies

Energy Value Units
SCF Done: -860.076412124 Eh

Energy Value Units
HF -860.0764121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 3.4995 -3.5782 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173

JOB |

Energies

Energy Value Units
SCF Done: -860.076412124 Eh

Energy Value Units
HF -860.0764121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 3.4995 -3.5782 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -860.117146997 Eh

Energy Value Units
HF -860.117147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2014 3.6231 -3.5385 5.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9031 -79.8913 -48.2579 11.4842 -6.7787 3.7486

Report data Creative Commons License
This HTML file Creative Commons License