GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495918
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: -936.558145232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0042 -3.5368 -1.4822 8.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258

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Energies

Energy Value Units
SCF Done: -936.558145232 Eh
Zero-point correction 0.210072 Eh
Thermal correction to Energy 0.233668 Eh
Thermal correction to Enthalpy 0.234612 Eh
Thermal correction to Gibbs Free Energy 0.157746 Eh
Sum of electronic and zero-point Energies -936.348073 Eh
Sum of electronic and thermal Energies -936.324477 Eh
Sum of electronic and thermal Enthalpies -936.323533 Eh
Sum of electronic and thermal Free Energies -936.400400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0042 -3.5368 -1.4822 8.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258

JOB |

Energies

Energy Value Units
SCF Done: -936.558145232 Eh

Energy Value Units
HF -936.5581452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0042 -3.5368 -1.4822 8.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258

JOB |

Energies

Energy Value Units
SCF Done: -936.558145232 Eh

Energy Value Units
HF -936.5581452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0042 -3.5368 -1.4822 8.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602203533 Eh

Energy Value Units
HF -936.6022035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7576 -3.5979 -1.2462 8.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0595 -73.3608 -77.2957 16.6130 -0.0689 -1.9573

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