GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497935
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: -1013.04354264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -0.4826 5.1858 7.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780

JOB |

Energies

Energy Value Units
SCF Done: -1013.04354264 Eh
Zero-point correction 0.234515 Eh
Thermal correction to Energy 0.260709 Eh
Thermal correction to Enthalpy 0.261653 Eh
Thermal correction to Gibbs Free Energy 0.178977 Eh
Sum of electronic and zero-point Energies -1012.809028 Eh
Sum of electronic and thermal Energies -1012.782834 Eh
Sum of electronic and thermal Enthalpies -1012.781889 Eh
Sum of electronic and thermal Free Energies -1012.864566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -0.4826 5.1858 7.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780

JOB |

Energies

Energy Value Units
SCF Done: -1013.04354264 Eh

Energy Value Units
HF -1013.0435426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -0.4826 5.1858 7.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780

JOB |

Energies

Energy Value Units
SCF Done: -1013.04354264 Eh

Energy Value Units
HF -1013.0435426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 -0.4826 5.1858 7.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08992161 Eh

Energy Value Units
HF -1013.0899216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4602 -0.2987 4.9098 7.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3835 -71.3140 -95.1430 18.4225 -12.1841 -4.3404

Report data Creative Commons License
This HTML file Creative Commons License