GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495950
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.558588120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0544 4.3521 0.8551 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113

JOB |

Energies

Energy Value Units
SCF Done: -936.558588120 Eh
Zero-point correction 0.209393 Eh
Thermal correction to Energy 0.233050 Eh
Thermal correction to Enthalpy 0.233994 Eh
Thermal correction to Gibbs Free Energy 0.156257 Eh
Sum of electronic and zero-point Energies -936.349195 Eh
Sum of electronic and thermal Energies -936.325538 Eh
Sum of electronic and thermal Enthalpies -936.324594 Eh
Sum of electronic and thermal Free Energies -936.402331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0544 4.3521 0.8551 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113

JOB |

Energies

Energy Value Units
SCF Done: -936.558588120 Eh

Energy Value Units
HF -936.5585881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0544 4.3521 0.8551 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113

JOB |

Energies

Energy Value Units
SCF Done: -936.558588120 Eh

Energy Value Units
HF -936.5585881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0544 4.3521 0.8551 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602455860 Eh

Energy Value Units
HF -936.6024559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8568 4.4814 0.9502 6.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9261 -82.9818 -73.9382 15.0964 5.6707 -2.1109

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