GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498011
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: -1013.04348202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9742 3.6046 -1.6206 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348202 Eh
Zero-point correction 0.235488 Eh
Thermal correction to Energy 0.261179 Eh
Thermal correction to Enthalpy 0.262123 Eh
Thermal correction to Gibbs Free Energy 0.181415 Eh
Sum of electronic and zero-point Energies -1012.807994 Eh
Sum of electronic and thermal Energies -1012.782303 Eh
Sum of electronic and thermal Enthalpies -1012.781359 Eh
Sum of electronic and thermal Free Energies -1012.862067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9742 3.6046 -1.6206 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348202 Eh

Energy Value Units
HF -1013.043482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9742 3.6046 -1.6206 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348202 Eh

Energy Value Units
HF -1013.043482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9742 3.6046 -1.6206 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08965733 Eh

Energy Value Units
HF -1013.0896573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8920 3.7096 -1.4240 6.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1863 -66.4651 -101.7403 3.0411 6.8509 -0.4137

Report data Creative Commons License
This HTML file Creative Commons License