GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497999
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: -1013.03961616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6218 3.9587 -0.6832 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764

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Energies

Energy Value Units
SCF Done: -1013.03961616 Eh
Zero-point correction 0.234008 Eh
Thermal correction to Energy 0.260631 Eh
Thermal correction to Enthalpy 0.261575 Eh
Thermal correction to Gibbs Free Energy 0.177228 Eh
Sum of electronic and zero-point Energies -1012.805609 Eh
Sum of electronic and thermal Energies -1012.778986 Eh
Sum of electronic and thermal Enthalpies -1012.778041 Eh
Sum of electronic and thermal Free Energies -1012.862389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6218 3.9587 -0.6832 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764

JOB |

Energies

Energy Value Units
SCF Done: -1013.03961616 Eh

Energy Value Units
HF -1013.0396162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6218 3.9587 -0.6832 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764

JOB |

Energies

Energy Value Units
SCF Done: -1013.03961616 Eh

Energy Value Units
HF -1013.0396162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6218 3.9587 -0.6832 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08638928 Eh

Energy Value Units
HF -1013.0863893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4981 4.0803 -0.7709 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4314 -95.0447 -87.3382 8.8613 8.4282 0.5258

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