GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495938
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: -936.558838892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8450 8.6346 -1.6268 9.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485

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Energies

Energy Value Units
SCF Done: -936.558838892 Eh
Zero-point correction 0.210013 Eh
Thermal correction to Energy 0.233635 Eh
Thermal correction to Enthalpy 0.234579 Eh
Thermal correction to Gibbs Free Energy 0.158141 Eh
Sum of electronic and zero-point Energies -936.348826 Eh
Sum of electronic and thermal Energies -936.325204 Eh
Sum of electronic and thermal Enthalpies -936.324260 Eh
Sum of electronic and thermal Free Energies -936.400698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8450 8.6346 -1.6268 9.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485

JOB |

Energies

Energy Value Units
SCF Done: -936.558838892 Eh

Energy Value Units
HF -936.5588389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8450 8.6346 -1.6268 9.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485

JOB |

Energies

Energy Value Units
SCF Done: -936.558838892 Eh

Energy Value Units
HF -936.5588389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8450 8.6346 -1.6268 9.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602985201 Eh

Energy Value Units
HF -936.6029852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6716 8.5953 -1.4537 9.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9170 -64.6306 -84.4737 14.0591 -0.7142 -8.1282

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