GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497943
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.04338473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5803 -1.9895 1.1597 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134

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Energies

Energy Value Units
SCF Done: -1013.04338473 Eh
Zero-point correction 0.235514 Eh
Thermal correction to Energy 0.261235 Eh
Thermal correction to Enthalpy 0.262179 Eh
Thermal correction to Gibbs Free Energy 0.181040 Eh
Sum of electronic and zero-point Energies -1012.807871 Eh
Sum of electronic and thermal Energies -1012.782150 Eh
Sum of electronic and thermal Enthalpies -1012.781206 Eh
Sum of electronic and thermal Free Energies -1012.862345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5803 -1.9895 1.1597 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134

JOB |

Energies

Energy Value Units
SCF Done: -1013.04338473 Eh

Energy Value Units
HF -1013.0433847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5803 -1.9895 1.1597 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134

JOB |

Energies

Energy Value Units
SCF Done: -1013.04338473 Eh

Energy Value Units
HF -1013.0433847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5803 -1.9895 1.1597 10.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08996096 Eh

Energy Value Units
HF -1013.089961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4381 -2.1600 1.0791 10.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7089 -83.8982 -90.4942 -7.0363 -2.4032 -3.0495

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