GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498056
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: -1013.04297745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 4.7015 -5.6731 8.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677

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Energies

Energy Value Units
SCF Done: -1013.04297745 Eh
Zero-point correction 0.235480 Eh
Thermal correction to Energy 0.261339 Eh
Thermal correction to Enthalpy 0.262283 Eh
Thermal correction to Gibbs Free Energy 0.180996 Eh
Sum of electronic and zero-point Energies -1012.807498 Eh
Sum of electronic and thermal Energies -1012.781638 Eh
Sum of electronic and thermal Enthalpies -1012.780694 Eh
Sum of electronic and thermal Free Energies -1012.861982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 4.7015 -5.6731 8.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677

JOB |

Energies

Energy Value Units
SCF Done: -1013.04297745 Eh

Energy Value Units
HF -1013.0429775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 4.7015 -5.6731 8.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677

JOB |

Energies

Energy Value Units
SCF Done: -1013.04297745 Eh

Energy Value Units
HF -1013.0429775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 4.7015 -5.6731 8.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08927571 Eh

Energy Value Units
HF -1013.0892757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2837 4.6377 -5.3474 7.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0763 -65.2719 -80.7184 7.9464 17.4266 -25.1652

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