GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496436
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: -860.076002263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 0.7977 -0.5420 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264

JOB |

Energies

Energy Value Units
SCF Done: -860.076002263 Eh
Zero-point correction 0.185707 Eh
Thermal correction to Energy 0.206144 Eh
Thermal correction to Enthalpy 0.207088 Eh
Thermal correction to Gibbs Free Energy 0.136874 Eh
Sum of electronic and zero-point Energies -859.890295 Eh
Sum of electronic and thermal Energies -859.869859 Eh
Sum of electronic and thermal Enthalpies -859.868914 Eh
Sum of electronic and thermal Free Energies -859.939128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 0.7977 -0.5420 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264

JOB |

Energies

Energy Value Units
SCF Done: -860.076002263 Eh

Energy Value Units
HF -860.0760023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 0.7977 -0.5420 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264

JOB |

Energies

Energy Value Units
SCF Done: -860.076002263 Eh

Energy Value Units
HF -860.0760023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 0.7977 -0.5420 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116640770 Eh

Energy Value Units
HF -860.1166408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2645 0.8860 -0.6294 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0393 -67.1412 -52.1817 -0.1197 -3.2359 8.6815

Report data Creative Commons License
This HTML file Creative Commons License