GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495864
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: -936.557894638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -1.3362 -2.8142 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716

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Energies

Energy Value Units
SCF Done: -936.557894638 Eh
Zero-point correction 0.209674 Eh
Thermal correction to Energy 0.233200 Eh
Thermal correction to Enthalpy 0.234144 Eh
Thermal correction to Gibbs Free Energy 0.156215 Eh
Sum of electronic and zero-point Energies -936.348220 Eh
Sum of electronic and thermal Energies -936.324694 Eh
Sum of electronic and thermal Enthalpies -936.323750 Eh
Sum of electronic and thermal Free Energies -936.401680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -1.3362 -2.8142 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716

JOB |

Energies

Energy Value Units
SCF Done: -936.557894638 Eh

Energy Value Units
HF -936.5578946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -1.3362 -2.8142 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716

JOB |

Energies

Energy Value Units
SCF Done: -936.557894638 Eh

Energy Value Units
HF -936.5578946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3260 -1.3362 -2.8142 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601689425 Eh

Energy Value Units
HF -936.6016894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3660 -1.0560 -2.6504 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2703 -56.8340 -78.8982 -16.6339 1.9652 -12.4781

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