GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496432
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.075652033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1341 -5.1698 -2.4192 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396

JOB |

Energies

Energy Value Units
SCF Done: -860.075652033 Eh
Zero-point correction 0.185205 Eh
Thermal correction to Energy 0.205941 Eh
Thermal correction to Enthalpy 0.206885 Eh
Thermal correction to Gibbs Free Energy 0.136066 Eh
Sum of electronic and zero-point Energies -859.890447 Eh
Sum of electronic and thermal Energies -859.869711 Eh
Sum of electronic and thermal Enthalpies -859.868767 Eh
Sum of electronic and thermal Free Energies -859.939586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1341 -5.1698 -2.4192 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396

JOB |

Energies

Energy Value Units
SCF Done: -860.075652033 Eh

Energy Value Units
HF -860.075652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1341 -5.1698 -2.4192 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396

JOB |

Energies

Energy Value Units
SCF Done: -860.075652033 Eh

Energy Value Units
HF -860.075652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1341 -5.1698 -2.4192 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116246134 Eh

Energy Value Units
HF -860.1162461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4422 -4.8721 -2.4552 6.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1289 -63.4478 -56.8584 -19.1166 9.5428 -0.1974

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