GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495910
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: -936.558710418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 5.7225 3.9579 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886

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Energies

Energy Value Units
SCF Done: -936.558710418 Eh
Zero-point correction 0.209884 Eh
Thermal correction to Energy 0.233590 Eh
Thermal correction to Enthalpy 0.234534 Eh
Thermal correction to Gibbs Free Energy 0.157594 Eh
Sum of electronic and zero-point Energies -936.348826 Eh
Sum of electronic and thermal Energies -936.325120 Eh
Sum of electronic and thermal Enthalpies -936.324176 Eh
Sum of electronic and thermal Free Energies -936.401116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 5.7225 3.9579 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886

JOB |

Energies

Energy Value Units
SCF Done: -936.558710418 Eh

Energy Value Units
HF -936.5587104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 5.7225 3.9579 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886

JOB |

Energies

Energy Value Units
SCF Done: -936.558710418 Eh

Energy Value Units
HF -936.5587104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 5.7225 3.9579 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0080 -68.9347 -87.0046 7.4536 3.6424 -9.0886

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602715147 Eh

Energy Value Units
HF -936.6027151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 5.7741 3.7522 7.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8575 -68.7276 -85.8385 7.0953 3.5137 -8.7914

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