GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497937
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

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Energies

Energy Value Units
SCF Done: -1013.03978272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 3.0602 2.5135 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366

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Energies

Energy Value Units
SCF Done: -1013.03978272 Eh
Zero-point correction 0.234350 Eh
Thermal correction to Energy 0.260828 Eh
Thermal correction to Enthalpy 0.261772 Eh
Thermal correction to Gibbs Free Energy 0.177562 Eh
Sum of electronic and zero-point Energies -1012.805432 Eh
Sum of electronic and thermal Energies -1012.778954 Eh
Sum of electronic and thermal Enthalpies -1012.778010 Eh
Sum of electronic and thermal Free Energies -1012.862221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 3.0602 2.5135 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4182 -80.0079 -90.6474 -2.6649 -5.0023 5.0366

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Energies

Energy Value Units
SCF Done: -1013.03978272 Eh

Energy Value Units
HF -1013.0397827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 3.0602 2.5135 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366

JOB |

Energies

Energy Value Units
SCF Done: -1013.03978272 Eh

Energy Value Units
HF -1013.0397827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 3.0602 2.5135 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08642203 Eh

Energy Value Units
HF -1013.086422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 3.0703 2.4831 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0249 -78.9349 -89.5106 -2.9492 -5.0435 4.7961

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