GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497993
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: -1013.04110584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6338 3.3753 0.1946 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9388 -80.6650 -86.3738 12.3555 -2.6785 -6.5912

JOB |

Energies

Energy Value Units
SCF Done: -1013.04110584 Eh
Zero-point correction 0.233910 Eh
Thermal correction to Energy 0.260537 Eh
Thermal correction to Enthalpy 0.261481 Eh
Thermal correction to Gibbs Free Energy 0.177124 Eh
Sum of electronic and zero-point Energies -1012.807196 Eh
Sum of electronic and thermal Energies -1012.780569 Eh
Sum of electronic and thermal Enthalpies -1012.779625 Eh
Sum of electronic and thermal Free Energies -1012.863982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6338 3.3753 0.1946 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9388 -80.6650 -86.3738 12.3555 -2.6785 -6.5912

JOB |

Energies

Energy Value Units
SCF Done: -1013.04110584 Eh

Energy Value Units
HF -1013.0411058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6338 3.3753 0.1946 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9388 -80.6650 -86.3738 12.3554 -2.6785 -6.5912

JOB |

Energies

Energy Value Units
SCF Done: -1013.04110584 Eh

Energy Value Units
HF -1013.0411058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6338 3.3753 0.1946 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9388 -80.6650 -86.3738 12.3554 -2.6785 -6.5912

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08789675 Eh

Energy Value Units
HF -1013.0878968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7401 3.3042 0.1360 6.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9860 -79.4295 -85.4017 12.0320 -2.6698 -6.1169

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