GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495934
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: -936.558373697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 6.7012 -1.5782 7.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755

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Energies

Energy Value Units
SCF Done: -936.558373697 Eh
Zero-point correction 0.209725 Eh
Thermal correction to Energy 0.233419 Eh
Thermal correction to Enthalpy 0.234363 Eh
Thermal correction to Gibbs Free Energy 0.156318 Eh
Sum of electronic and zero-point Energies -936.348649 Eh
Sum of electronic and thermal Energies -936.324955 Eh
Sum of electronic and thermal Enthalpies -936.324011 Eh
Sum of electronic and thermal Free Energies -936.402056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 6.7012 -1.5782 7.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755

JOB |

Energies

Energy Value Units
SCF Done: -936.558373697 Eh

Energy Value Units
HF -936.5583737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 6.7012 -1.5782 7.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755

JOB |

Energies

Energy Value Units
SCF Done: -936.558373697 Eh

Energy Value Units
HF -936.5583737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 6.7012 -1.5782 7.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602285619 Eh

Energy Value Units
HF -936.6022856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7250 6.6927 -1.3297 7.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4890 -72.2129 -82.5503 -11.0485 -0.6069 4.5331

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