GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495622
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
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: -1930.85044409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1371 4.0348 -2.6016 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9889 -172.9946 -212.5996 -9.8138 17.5850 -6.2944

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Energies

Energy Value Units
SCF Done: -1930.85044409 Eh
Zero-point correction 0.537478 Eh
Thermal correction to Energy 0.592328 Eh
Thermal correction to Enthalpy 0.593273 Eh
Thermal correction to Gibbs Free Energy 0.449737 Eh
Sum of electronic and zero-point Energies -1930.312966 Eh
Sum of electronic and thermal Energies -1930.258116 Eh
Sum of electronic and thermal Enthalpies -1930.257171 Eh
Sum of electronic and thermal Free Energies -1930.400707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1371 4.0348 -2.6016 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9889 -172.9946 -212.5996 -9.8138 17.5850 -6.2944

JOB |

Energies

Energy Value Units
SCF Done: -1930.85044409 Eh

Energy Value Units
HF -1930.8504441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1371 4.0348 -2.6016 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9889 -172.9946 -212.5996 -9.8138 17.5850 -6.2944

JOB |

Energies

Energy Value Units
SCF Done: -1930.85044409 Eh

Energy Value Units
HF -1930.8504441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1371 4.0348 -2.6016 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9889 -172.9946 -212.5996 -9.8138 17.5850 -6.2944

JOB |

Energies

Energy Value Units
SCF Done: -1930.92815652 Eh

Energy Value Units
HF -1930.9281565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2476 3.8867 -2.0619 5.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4049 -169.9507 -209.0028 -9.5284 17.2473 -5.9466

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