GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498140
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

JOB |

Energies

Energy Value Units
SCF Done: -783.588856708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 -0.8495 -1.2087 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151

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Energies

Energy Value Units
SCF Done: -783.588856708 Eh
Zero-point correction 0.158728 Eh
Thermal correction to Energy 0.177356 Eh
Thermal correction to Enthalpy 0.178300 Eh
Thermal correction to Gibbs Free Energy 0.111337 Eh
Sum of electronic and zero-point Energies -783.430129 Eh
Sum of electronic and thermal Energies -783.411501 Eh
Sum of electronic and thermal Enthalpies -783.410557 Eh
Sum of electronic and thermal Free Energies -783.477520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 -0.8495 -1.2087 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151

JOB |

Energies

Energy Value Units
SCF Done: -783.588856708 Eh

Energy Value Units
HF -783.5888567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 -0.8495 -1.2087 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151

JOB |

Energies

Energy Value Units
SCF Done: -783.588856708 Eh

Energy Value Units
HF -783.5888567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 -0.8495 -1.2087 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627810304 Eh

Energy Value Units
HF -783.6278103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7776 -0.6042 -1.4477 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5155 -55.9542 -75.0274 5.5199 -3.8115 -1.7541

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