GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495862
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: -936.559148590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9323 0.7527 -2.4997 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915

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Energies

Energy Value Units
SCF Done: -936.559148590 Eh
Zero-point correction 0.210939 Eh
Thermal correction to Energy 0.234277 Eh
Thermal correction to Enthalpy 0.235221 Eh
Thermal correction to Gibbs Free Energy 0.159825 Eh
Sum of electronic and zero-point Energies -936.348210 Eh
Sum of electronic and thermal Energies -936.324872 Eh
Sum of electronic and thermal Enthalpies -936.323928 Eh
Sum of electronic and thermal Free Energies -936.399324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9323 0.7527 -2.4997 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915

JOB |

Energies

Energy Value Units
SCF Done: -936.559148590 Eh

Energy Value Units
HF -936.5591486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9323 0.7527 -2.4997 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915

JOB |

Energies

Energy Value Units
SCF Done: -936.559148590 Eh

Energy Value Units
HF -936.5591486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9323 0.7527 -2.4997 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3038 -87.2062 -86.7803 -16.4370 24.0083 -9.4915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603287525 Eh

Energy Value Units
HF -936.6032875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9280 0.5495 -2.3590 6.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0968 -85.9715 -85.6182 -16.2907 23.1022 -9.1017

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