GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495880
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: -936.558910745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6504 3.0873 -0.1373 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4381 -77.3994 -94.4638 18.1532 1.3948 3.9207

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Energies

Energy Value Units
SCF Done: -936.558910745 Eh
Zero-point correction 0.209167 Eh
Thermal correction to Energy 0.232267 Eh
Thermal correction to Enthalpy 0.233211 Eh
Thermal correction to Gibbs Free Energy 0.157395 Eh
Sum of electronic and zero-point Energies -936.349744 Eh
Sum of electronic and thermal Energies -936.326644 Eh
Sum of electronic and thermal Enthalpies -936.325700 Eh
Sum of electronic and thermal Free Energies -936.401515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6504 3.0873 -0.1373 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4382 -77.3994 -94.4638 18.1532 1.3948 3.9207

JOB |

Energies

Energy Value Units
SCF Done: -936.558910745 Eh

Energy Value Units
HF -936.5589107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6504 3.0873 -0.1373 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4381 -77.3994 -94.4638 18.1531 1.3948 3.9207

JOB |

Energies

Energy Value Units
SCF Done: -936.558910745 Eh

Energy Value Units
HF -936.5589107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6504 3.0873 -0.1373 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4381 -77.3994 -94.4638 18.1531 1.3948 3.9207

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602862021 Eh

Energy Value Units
HF -936.602862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5126 3.2403 0.0113 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9670 -76.8145 -92.9417 17.6961 1.3049 3.6805

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