GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497967
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: -1013.03880935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1479 2.6415 -1.3670 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616

JOB |

Energies

Energy Value Units
SCF Done: -1013.03880935 Eh
Zero-point correction 0.233846 Eh
Thermal correction to Energy 0.260721 Eh
Thermal correction to Enthalpy 0.261665 Eh
Thermal correction to Gibbs Free Energy 0.175635 Eh
Sum of electronic and zero-point Energies -1012.804963 Eh
Sum of electronic and thermal Energies -1012.778089 Eh
Sum of electronic and thermal Enthalpies -1012.777145 Eh
Sum of electronic and thermal Free Energies -1012.863175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1479 2.6415 -1.3670 3.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3901 -95.3411 -83.1311 5.2269 -11.7341 -5.3616

JOB |

Energies

Energy Value Units
SCF Done: -1013.03880935 Eh

Energy Value Units
HF -1013.0388093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1479 2.6415 -1.3670 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616

JOB |

Energies

Energy Value Units
SCF Done: -1013.03880935 Eh

Energy Value Units
HF -1013.0388093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1479 2.6415 -1.3670 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08551846 Eh

Energy Value Units
HF -1013.0855185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0614 2.8495 -1.3263 3.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2882 -94.3408 -82.4362 5.0606 -11.0661 -5.1616

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