GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497975
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: -1013.04068760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3440 7.2323 0.3738 9.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890

JOB |

Energies

Energy Value Units
SCF Done: -1013.04068760 Eh
Zero-point correction 0.233905 Eh
Thermal correction to Energy 0.260228 Eh
Thermal correction to Enthalpy 0.261172 Eh
Thermal correction to Gibbs Free Energy 0.177079 Eh
Sum of electronic and zero-point Energies -1012.806783 Eh
Sum of electronic and thermal Energies -1012.780459 Eh
Sum of electronic and thermal Enthalpies -1012.779515 Eh
Sum of electronic and thermal Free Energies -1012.863609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3440 7.2323 0.3738 9.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890

JOB |

Energies

Energy Value Units
SCF Done: -1013.04068760 Eh

Energy Value Units
HF -1013.0406876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3440 7.2323 0.3738 9.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890

JOB |

Energies

Energy Value Units
SCF Done: -1013.04068760 Eh

Energy Value Units
HF -1013.0406876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3440 7.2323 0.3738 9.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08738697 Eh

Energy Value Units
HF -1013.087387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0811 7.1837 0.5288 9.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2196 -88.9249 -83.3583 -12.6510 -8.1244 -5.5299

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