GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497991
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: -1013.03851179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.8440 1.9978 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653

JOB |

Energies

Energy Value Units
SCF Done: -1013.03851179 Eh
Zero-point correction 0.233743 Eh
Thermal correction to Energy 0.260694 Eh
Thermal correction to Enthalpy 0.261638 Eh
Thermal correction to Gibbs Free Energy 0.176452 Eh
Sum of electronic and zero-point Energies -1012.804769 Eh
Sum of electronic and thermal Energies -1012.777818 Eh
Sum of electronic and thermal Enthalpies -1012.776873 Eh
Sum of electronic and thermal Free Energies -1012.862060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.8440 1.9978 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653

JOB |

Energies

Energy Value Units
SCF Done: -1013.03851179 Eh

Energy Value Units
HF -1013.0385118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.8440 1.9978 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653

JOB |

Energies

Energy Value Units
SCF Done: -1013.03851179 Eh

Energy Value Units
HF -1013.0385118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.8440 1.9978 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3098 -98.8530 -66.1837 13.0655 -2.5327 -7.9653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08525806 Eh

Energy Value Units
HF -1013.0852581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0509 1.1260 1.9648 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4478 -97.6898 -65.7461 12.8175 -2.3048 -7.5411

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