GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496488
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: -860.073214959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 5.0864 -3.6039 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183

JOB |

Energies

Energy Value Units
SCF Done: -860.073214959 Eh
Zero-point correction 0.184643 Eh
Thermal correction to Energy 0.205788 Eh
Thermal correction to Enthalpy 0.206733 Eh
Thermal correction to Gibbs Free Energy 0.131822 Eh
Sum of electronic and zero-point Energies -859.888572 Eh
Sum of electronic and thermal Energies -859.867426 Eh
Sum of electronic and thermal Enthalpies -859.866482 Eh
Sum of electronic and thermal Free Energies -859.941393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 5.0864 -3.6039 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3230 -73.1453 -63.0471 -1.4149 1.2616 -7.5183

JOB |

Energies

Energy Value Units
SCF Done: -860.073214959 Eh

Energy Value Units
HF -860.073215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 5.0864 -3.6039 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183

JOB |

Energies

Energy Value Units
SCF Done: -860.073214959 Eh

Energy Value Units
HF -860.073215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 5.0864 -3.6039 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.114068989 Eh

Energy Value Units
HF -860.114069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 5.3419 -3.4515 6.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2235 -72.2648 -62.5285 -1.4749 1.2400 -7.1798

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