GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497983
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: -1013.03858448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -2.0628 -1.7859 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668

JOB |

Energies

Energy Value Units
SCF Done: -1013.03858448 Eh
Zero-point correction 0.234165 Eh
Thermal correction to Energy 0.260851 Eh
Thermal correction to Enthalpy 0.261795 Eh
Thermal correction to Gibbs Free Energy 0.177315 Eh
Sum of electronic and zero-point Energies -1012.804420 Eh
Sum of electronic and thermal Energies -1012.777734 Eh
Sum of electronic and thermal Enthalpies -1012.776790 Eh
Sum of electronic and thermal Free Energies -1012.861270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -2.0628 -1.7859 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668

JOB |

Energies

Energy Value Units
SCF Done: -1013.03858448 Eh

Energy Value Units
HF -1013.0385845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -2.0628 -1.7859 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668

JOB |

Energies

Energy Value Units
SCF Done: -1013.03858448 Eh

Energy Value Units
HF -1013.0385845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -2.0628 -1.7859 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7402 -102.4535 -82.2591 9.0037 -0.1318 -17.9668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08549094 Eh

Energy Value Units
HF -1013.0854909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1353 -1.6692 -1.7103 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9595 -101.1107 -81.3910 8.8935 0.0148 -17.2199

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