GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498114
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: -783.588667013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 1.8146 0.6846 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396

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Energies

Energy Value Units
SCF Done: -783.588667013 Eh
Zero-point correction 0.159386 Eh
Thermal correction to Energy 0.178469 Eh
Thermal correction to Enthalpy 0.179413 Eh
Thermal correction to Gibbs Free Energy 0.111566 Eh
Sum of electronic and zero-point Energies -783.429281 Eh
Sum of electronic and thermal Energies -783.410198 Eh
Sum of electronic and thermal Enthalpies -783.409254 Eh
Sum of electronic and thermal Free Energies -783.477101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 1.8146 0.6846 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396

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Energies

Energy Value Units
SCF Done: -783.588667013 Eh

Energy Value Units
HF -783.588667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 1.8146 0.6846 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396

JOB |

Energies

Energy Value Units
SCF Done: -783.588667013 Eh

Energy Value Units
HF -783.588667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 1.8146 0.6846 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627728020 Eh

Energy Value Units
HF -783.627728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2273 1.9945 0.4839 2.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9011 -53.9371 -65.1788 4.8350 -8.2555 2.6247

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