GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496412
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: -860.074944016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3457 1.0791 1.5774 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550

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Energies

Energy Value Units
SCF Done: -860.074944016 Eh
Zero-point correction 0.185059 Eh
Thermal correction to Energy 0.205874 Eh
Thermal correction to Enthalpy 0.206819 Eh
Thermal correction to Gibbs Free Energy 0.134898 Eh
Sum of electronic and zero-point Energies -859.889885 Eh
Sum of electronic and thermal Energies -859.869070 Eh
Sum of electronic and thermal Enthalpies -859.868125 Eh
Sum of electronic and thermal Free Energies -859.940046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3457 1.0791 1.5774 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -74.4637 -60.8606 -4.5616 -13.2403 -8.8550

JOB |

Energies

Energy Value Units
SCF Done: -860.074944016 Eh

Energy Value Units
HF -860.074944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3457 1.0791 1.5774 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550

JOB |

Energies

Energy Value Units
SCF Done: -860.074944016 Eh

Energy Value Units
HF -860.074944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3457 1.0791 1.5774 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -74.4637 -60.8606 -4.5616 -13.2402 -8.8550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115485845 Eh

Energy Value Units
HF -860.1154858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5111 1.1915 1.6436 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6379 -73.4318 -60.2786 -4.6862 -12.6867 -8.6554

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