GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495878
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: -936.557801873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 8.2107 4.9810 9.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0186 -81.5608 -64.9586 9.1876 0.8415 -2.6190

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Energies

Energy Value Units
SCF Done: -936.557801873 Eh
Zero-point correction 0.210132 Eh
Thermal correction to Energy 0.233749 Eh
Thermal correction to Enthalpy 0.234694 Eh
Thermal correction to Gibbs Free Energy 0.157668 Eh
Sum of electronic and zero-point Energies -936.347670 Eh
Sum of electronic and thermal Energies -936.324052 Eh
Sum of electronic and thermal Enthalpies -936.323108 Eh
Sum of electronic and thermal Free Energies -936.400133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 8.2107 4.9810 9.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0186 -81.5609 -64.9586 9.1876 0.8415 -2.6190

JOB |

Energies

Energy Value Units
SCF Done: -936.557801873 Eh

Energy Value Units
HF -936.5578019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 8.2107 4.9810 9.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0186 -81.5609 -64.9586 9.1876 0.8415 -2.6190

JOB |

Energies

Energy Value Units
SCF Done: -936.557801873 Eh

Energy Value Units
HF -936.5578019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 8.2107 4.9810 9.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0186 -81.5609 -64.9586 9.1876 0.8415 -2.6190

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601826589 Eh

Energy Value Units
HF -936.6018266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 8.1651 4.9183 9.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5805 -80.5056 -64.4800 9.2121 0.9100 -2.5877

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