GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498146
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: -783.588438819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 2.8963 0.5883 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949

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Energies

Energy Value Units
SCF Done: -783.588438819 Eh
Zero-point correction 0.159542 Eh
Thermal correction to Energy 0.178566 Eh
Thermal correction to Enthalpy 0.179511 Eh
Thermal correction to Gibbs Free Energy 0.111558 Eh
Sum of electronic and zero-point Energies -783.428897 Eh
Sum of electronic and thermal Energies -783.409872 Eh
Sum of electronic and thermal Enthalpies -783.408928 Eh
Sum of electronic and thermal Free Energies -783.476881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 2.8963 0.5883 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949

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Energies

Energy Value Units
SCF Done: -783.588438819 Eh

Energy Value Units
HF -783.5884388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 2.8963 0.5883 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949

JOB |

Energies

Energy Value Units
SCF Done: -783.588438819 Eh

Energy Value Units
HF -783.5884388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 2.8963 0.5883 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627426299 Eh

Energy Value Units
HF -783.6274263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 3.0442 0.5716 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0912 -59.6608 -63.3517 4.0868 -2.0218 3.0002

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