GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498124
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: -783.591748161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5254 -3.4990 2.4368 10.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814

JOB |

Energies

Energy Value Units
SCF Done: -783.591748161 Eh
Zero-point correction 0.159243 Eh
Thermal correction to Energy 0.178157 Eh
Thermal correction to Enthalpy 0.179102 Eh
Thermal correction to Gibbs Free Energy 0.109871 Eh
Sum of electronic and zero-point Energies -783.432505 Eh
Sum of electronic and thermal Energies -783.413591 Eh
Sum of electronic and thermal Enthalpies -783.412647 Eh
Sum of electronic and thermal Free Energies -783.481878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5254 -3.4990 2.4368 10.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9487 -48.4684 -67.9884 3.1289 -6.1205 -8.5814

JOB |

Energies

Energy Value Units
SCF Done: -783.591748161 Eh

Energy Value Units
HF -783.5917482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5254 -3.4990 2.4368 10.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814

JOB |

Energies

Energy Value Units
SCF Done: -783.591748161 Eh

Energy Value Units
HF -783.5917482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5254 -3.4990 2.4368 10.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.630375781 Eh

Energy Value Units
HF -783.6303758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4938 -3.2743 2.4004 10.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6423 -48.1783 -67.0814 3.1652 -5.8181 -8.2310

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