GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498210
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: -783.588061467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 1.4627 2.3930 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897

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Energies

Energy Value Units
SCF Done: -783.588061467 Eh
Zero-point correction 0.159015 Eh
Thermal correction to Energy 0.178393 Eh
Thermal correction to Enthalpy 0.179337 Eh
Thermal correction to Gibbs Free Energy 0.109667 Eh
Sum of electronic and zero-point Energies -783.429046 Eh
Sum of electronic and thermal Energies -783.409668 Eh
Sum of electronic and thermal Enthalpies -783.408724 Eh
Sum of electronic and thermal Free Energies -783.478395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 1.4627 2.3930 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897

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Energies

Energy Value Units
SCF Done: -783.588061467 Eh

Energy Value Units
HF -783.5880615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 1.4627 2.3930 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897

JOB |

Energies

Energy Value Units
SCF Done: -783.588061467 Eh

Energy Value Units
HF -783.5880615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 1.4627 2.3930 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1739 -63.9084 -66.1739 1.1598 6.7266 3.4897

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627076300 Eh

Energy Value Units
HF -783.6270763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8404 1.7072 2.3167 2.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0716 -63.3018 -65.4401 0.8938 6.4402 3.2501

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