GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496496
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: -860.072438312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -5.6208 2.4675 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709

JOB |

Energies

Energy Value Units
SCF Done: -860.072438312 Eh
Zero-point correction 0.184803 Eh
Thermal correction to Energy 0.205940 Eh
Thermal correction to Enthalpy 0.206885 Eh
Thermal correction to Gibbs Free Energy 0.132766 Eh
Sum of electronic and zero-point Energies -859.887635 Eh
Sum of electronic and thermal Energies -859.866498 Eh
Sum of electronic and thermal Enthalpies -859.865554 Eh
Sum of electronic and thermal Free Energies -859.939672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -5.6208 2.4675 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709

JOB |

Energies

Energy Value Units
SCF Done: -860.072438312 Eh

Energy Value Units
HF -860.0724383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -5.6208 2.4675 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709

JOB |

Energies

Energy Value Units
SCF Done: -860.072438312 Eh

Energy Value Units
HF -860.0724383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -5.6208 2.4675 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113132789 Eh

Energy Value Units
HF -860.1131328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 -5.8316 2.5016 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1854 -72.3014 -70.6751 -6.0683 -2.8838 3.1211

Report data Creative Commons License
This HTML file Creative Commons License