GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495836
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: -936.558848880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2293 0.0508 4.8166 8.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962

JOB |

Energies

Energy Value Units
SCF Done: -936.558848880 Eh
Zero-point correction 0.211106 Eh
Thermal correction to Energy 0.234169 Eh
Thermal correction to Enthalpy 0.235113 Eh
Thermal correction to Gibbs Free Energy 0.160291 Eh
Sum of electronic and zero-point Energies -936.347742 Eh
Sum of electronic and thermal Energies -936.324680 Eh
Sum of electronic and thermal Enthalpies -936.323736 Eh
Sum of electronic and thermal Free Energies -936.398558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2293 0.0508 4.8166 8.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962

JOB |

Energies

Energy Value Units
SCF Done: -936.558848880 Eh

Energy Value Units
HF -936.5588489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2293 0.0508 4.8166 8.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962

JOB |

Energies

Energy Value Units
SCF Done: -936.558848880 Eh

Energy Value Units
HF -936.5588489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2293 0.0508 4.8166 8.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602939860 Eh

Energy Value Units
HF -936.6029399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2450 -0.0638 4.6189 8.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7919 -99.7082 -52.0895 3.2107 12.5702 10.3672

Report data Creative Commons License
This HTML file Creative Commons License