GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497963
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: -1013.04018992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9604 4.3544 0.0573 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603

JOB |

Energies

Energy Value Units
SCF Done: -1013.04018992 Eh
Zero-point correction 0.234098 Eh
Thermal correction to Energy 0.260644 Eh
Thermal correction to Enthalpy 0.261588 Eh
Thermal correction to Gibbs Free Energy 0.177645 Eh
Sum of electronic and zero-point Energies -1012.806092 Eh
Sum of electronic and thermal Energies -1012.779546 Eh
Sum of electronic and thermal Enthalpies -1012.778602 Eh
Sum of electronic and thermal Free Energies -1012.862545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9604 4.3544 0.0573 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603

JOB |

Energies

Energy Value Units
SCF Done: -1013.04018992 Eh

Energy Value Units
HF -1013.0401899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9604 4.3544 0.0573 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603

JOB |

Energies

Energy Value Units
SCF Done: -1013.04018992 Eh

Energy Value Units
HF -1013.0401899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9604 4.3544 0.0573 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08683790 Eh

Energy Value Units
HF -1013.0868379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8214 4.3755 -0.1173 6.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0899 -80.8765 -91.1876 -4.8956 25.2184 5.8885

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