GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497995
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: -1013.04101294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1994 2.0715 2.3441 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056

JOB |

Energies

Energy Value Units
SCF Done: -1013.04101294 Eh
Zero-point correction 0.233348 Eh
Thermal correction to Energy 0.260018 Eh
Thermal correction to Enthalpy 0.260962 Eh
Thermal correction to Gibbs Free Energy 0.176833 Eh
Sum of electronic and zero-point Energies -1012.807665 Eh
Sum of electronic and thermal Energies -1012.780995 Eh
Sum of electronic and thermal Enthalpies -1012.780051 Eh
Sum of electronic and thermal Free Energies -1012.864180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1994 2.0715 2.3441 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056

JOB |

Energies

Energy Value Units
SCF Done: -1013.04101294 Eh

Energy Value Units
HF -1013.0410129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1994 2.0715 2.3441 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056

JOB |

Energies

Energy Value Units
SCF Done: -1013.04101294 Eh

Energy Value Units
HF -1013.0410129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1994 2.0715 2.3441 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08737475 Eh

Energy Value Units
HF -1013.0873748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2339 2.1580 2.2414 5.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3432 -74.9536 -82.2176 -4.9953 10.8194 -3.3463

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