GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495954
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: -936.554122634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 -3.5297 0.7188 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156

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Energies

Energy Value Units
SCF Done: -936.554122634 Eh
Zero-point correction 0.209231 Eh
Thermal correction to Energy 0.233511 Eh
Thermal correction to Enthalpy 0.234455 Eh
Thermal correction to Gibbs Free Energy 0.154954 Eh
Sum of electronic and zero-point Energies -936.344891 Eh
Sum of electronic and thermal Energies -936.320611 Eh
Sum of electronic and thermal Enthalpies -936.319667 Eh
Sum of electronic and thermal Free Energies -936.399168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 -3.5297 0.7188 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156

JOB |

Energies

Energy Value Units
SCF Done: -936.554122634 Eh

Energy Value Units
HF -936.5541226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 -3.5297 0.7188 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156

JOB |

Energies

Energy Value Units
SCF Done: -936.554122634 Eh

Energy Value Units
HF -936.5541226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9566 -3.5297 0.7188 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.598530072 Eh

Energy Value Units
HF -936.5985301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 -3.6863 0.6109 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4966 -93.2808 -79.6575 1.9033 2.3807 -5.3056

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