GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495890
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: -936.558129216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3143 4.4932 -1.6182 6.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694

JOB |

Energies

Energy Value Units
SCF Done: -936.558129216 Eh
Zero-point correction 0.209941 Eh
Thermal correction to Energy 0.233412 Eh
Thermal correction to Enthalpy 0.234356 Eh
Thermal correction to Gibbs Free Energy 0.157528 Eh
Sum of electronic and zero-point Energies -936.348188 Eh
Sum of electronic and thermal Energies -936.324717 Eh
Sum of electronic and thermal Enthalpies -936.323773 Eh
Sum of electronic and thermal Free Energies -936.400601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3143 4.4932 -1.6182 6.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694

JOB |

Energies

Energy Value Units
SCF Done: -936.558129216 Eh

Energy Value Units
HF -936.5581292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3143 4.4932 -1.6182 6.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694

JOB |

Energies

Energy Value Units
SCF Done: -936.558129216 Eh

Energy Value Units
HF -936.5581292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3143 4.4932 -1.6182 6.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.601958117 Eh

Energy Value Units
HF -936.6019581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4364 4.5273 -1.6408 6.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5480 -72.4008 -70.2296 2.4222 -18.0090 11.0565

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