GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495928
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: -936.559271698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9250 1.2150 -6.1258 7.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074

JOB |

Energies

Energy Value Units
SCF Done: -936.559271698 Eh
Zero-point correction 0.210134 Eh
Thermal correction to Energy 0.233550 Eh
Thermal correction to Enthalpy 0.234494 Eh
Thermal correction to Gibbs Free Energy 0.158536 Eh
Sum of electronic and zero-point Energies -936.349138 Eh
Sum of electronic and thermal Energies -936.325722 Eh
Sum of electronic and thermal Enthalpies -936.324778 Eh
Sum of electronic and thermal Free Energies -936.400735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9250 1.2150 -6.1258 7.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074

JOB |

Energies

Energy Value Units
SCF Done: -936.559271698 Eh

Energy Value Units
HF -936.5592717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9250 1.2150 -6.1258 7.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074

JOB |

Energies

Energy Value Units
SCF Done: -936.559271698 Eh

Energy Value Units
HF -936.5592717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9250 1.2150 -6.1258 7.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603190599 Eh

Energy Value Units
HF -936.6031906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0219 1.1959 -5.8194 7.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4500 -93.9988 -50.4756 3.8491 12.7543 9.4651

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