GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497973
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: -1013.03925630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2213 4.1019 0.8464 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431

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Energies

Energy Value Units
SCF Done: -1013.03925630 Eh
Zero-point correction 0.233928 Eh
Thermal correction to Energy 0.260603 Eh
Thermal correction to Enthalpy 0.261548 Eh
Thermal correction to Gibbs Free Energy 0.175001 Eh
Sum of electronic and zero-point Energies -1012.805328 Eh
Sum of electronic and thermal Energies -1012.778653 Eh
Sum of electronic and thermal Enthalpies -1012.777709 Eh
Sum of electronic and thermal Free Energies -1012.864256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2213 4.1019 0.8464 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431

JOB |

Energies

Energy Value Units
SCF Done: -1013.03925630 Eh

Energy Value Units
HF -1013.0392563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2213 4.1019 0.8464 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431

JOB |

Energies

Energy Value Units
SCF Done: -1013.03925630 Eh

Energy Value Units
HF -1013.0392563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2213 4.1019 0.8464 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08582271 Eh

Energy Value Units
HF -1013.0858227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3710 4.0774 0.6803 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7024 -55.0875 -86.2837 -14.2634 3.8263 11.0040

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