GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497961
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.03893784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0007 2.5342 5.5108 7.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412

JOB |

Energies

Energy Value Units
SCF Done: -1013.03893784 Eh
Zero-point correction 0.234121 Eh
Thermal correction to Energy 0.260623 Eh
Thermal correction to Enthalpy 0.261568 Eh
Thermal correction to Gibbs Free Energy 0.177931 Eh
Sum of electronic and zero-point Energies -1012.804817 Eh
Sum of electronic and thermal Energies -1012.778314 Eh
Sum of electronic and thermal Enthalpies -1012.777370 Eh
Sum of electronic and thermal Free Energies -1012.861007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0007 2.5342 5.5108 7.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412

JOB |

Energies

Energy Value Units
SCF Done: -1013.03893784 Eh

Energy Value Units
HF -1013.0389378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0007 2.5342 5.5108 7.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412

JOB |

Energies

Energy Value Units
SCF Done: -1013.03893784 Eh

Energy Value Units
HF -1013.0389378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0007 2.5342 5.5108 7.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08576552 Eh

Energy Value Units
HF -1013.0857655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8343 2.5799 5.5241 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4518 -75.8996 -85.3469 3.6498 11.5266 -1.1746

Report data Creative Commons License
This HTML file Creative Commons License