GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495948
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: -936.554204304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 -3.6253 0.4030 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461

JOB |

Energies

Energy Value Units
SCF Done: -936.554204304 Eh
Zero-point correction 0.209300 Eh
Thermal correction to Energy 0.233567 Eh
Thermal correction to Enthalpy 0.234511 Eh
Thermal correction to Gibbs Free Energy 0.154486 Eh
Sum of electronic and zero-point Energies -936.344904 Eh
Sum of electronic and thermal Energies -936.320637 Eh
Sum of electronic and thermal Enthalpies -936.319693 Eh
Sum of electronic and thermal Free Energies -936.399718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 -3.6253 0.4030 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461

JOB |

Energies

Energy Value Units
SCF Done: -936.554204304 Eh

Energy Value Units
HF -936.5542043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 -3.6253 0.4030 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461

JOB |

Energies

Energy Value Units
SCF Done: -936.554204304 Eh

Energy Value Units
HF -936.5542043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 -3.6253 0.4030 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.598613569 Eh

Energy Value Units
HF -936.5986136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1789 -3.7826 0.3278 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5807 -89.1878 -84.6119 -0.9184 3.7308 6.9475

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