GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.588307931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9310 -2.9487 0.6390 8.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749

JOB |

Energies

Energy Value Units
SCF Done: -783.588307931 Eh
Zero-point correction 0.160485 Eh
Thermal correction to Energy 0.179334 Eh
Thermal correction to Enthalpy 0.180278 Eh
Thermal correction to Gibbs Free Energy 0.113905 Eh
Sum of electronic and zero-point Energies -783.427823 Eh
Sum of electronic and thermal Energies -783.408974 Eh
Sum of electronic and thermal Enthalpies -783.408030 Eh
Sum of electronic and thermal Free Energies -783.474403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9310 -2.9487 0.6390 8.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749

JOB |

Energies

Energy Value Units
SCF Done: -783.588307931 Eh

Energy Value Units
HF -783.5883079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9310 -2.9487 0.6390 8.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749

JOB |

Energies

Energy Value Units
SCF Done: -783.588307931 Eh

Energy Value Units
HF -783.5883079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9310 -2.9487 0.6390 8.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627624333 Eh

Energy Value Units
HF -783.6276243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8730 -2.9423 0.7280 8.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5782 -66.7135 -60.2391 5.2017 -8.6253 -9.0977

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