GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495846
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: -936.555441094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 1.7794 0.7809 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485

JOB |

Energies

Energy Value Units
SCF Done: -936.555441094 Eh
Zero-point correction 0.209786 Eh
Thermal correction to Energy 0.233775 Eh
Thermal correction to Enthalpy 0.234719 Eh
Thermal correction to Gibbs Free Energy 0.156864 Eh
Sum of electronic and zero-point Energies -936.345655 Eh
Sum of electronic and thermal Energies -936.321666 Eh
Sum of electronic and thermal Enthalpies -936.320722 Eh
Sum of electronic and thermal Free Energies -936.398577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 1.7794 0.7809 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485

JOB |

Energies

Energy Value Units
SCF Done: -936.555441094 Eh

Energy Value Units
HF -936.5554411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 1.7794 0.7809 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485

JOB |

Energies

Energy Value Units
SCF Done: -936.555441094 Eh

Energy Value Units
HF -936.5554411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 1.7794 0.7809 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.599850473 Eh

Energy Value Units
HF -936.5998505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 1.9870 0.7872 2.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9421 -94.3975 -83.1109 10.3693 10.9940 7.7456

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