GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.589115766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 8.6432 0.6096 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953

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Energies

Energy Value Units
SCF Done: -783.589115766 Eh
Zero-point correction 0.159230 Eh
Thermal correction to Energy 0.178372 Eh
Thermal correction to Enthalpy 0.179316 Eh
Thermal correction to Gibbs Free Energy 0.109328 Eh
Sum of electronic and zero-point Energies -783.429886 Eh
Sum of electronic and thermal Energies -783.410744 Eh
Sum of electronic and thermal Enthalpies -783.409800 Eh
Sum of electronic and thermal Free Energies -783.479788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 8.6432 0.6096 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0718 -70.0859 -59.7013 3.0368 1.3107 5.4953

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Energies

Energy Value Units
SCF Done: -783.589115766 Eh

Energy Value Units
HF -783.5891158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 8.6432 0.6096 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953

JOB |

Energies

Energy Value Units
SCF Done: -783.589115766 Eh

Energy Value Units
HF -783.5891158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 8.6432 0.6096 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627921341 Eh

Energy Value Units
HF -783.6279213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 8.6374 0.5403 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2800 -69.4933 -59.2499 2.9286 1.3719 5.3398

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