GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498130
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: -783.588473042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 3.1852 1.4778 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340

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Energies

Energy Value Units
SCF Done: -783.588473042 Eh
Zero-point correction 0.159070 Eh
Thermal correction to Energy 0.178343 Eh
Thermal correction to Enthalpy 0.179287 Eh
Thermal correction to Gibbs Free Energy 0.109651 Eh
Sum of electronic and zero-point Energies -783.429403 Eh
Sum of electronic and thermal Energies -783.410130 Eh
Sum of electronic and thermal Enthalpies -783.409186 Eh
Sum of electronic and thermal Free Energies -783.478822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 3.1852 1.4778 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340

JOB |

Energies

Energy Value Units
SCF Done: -783.588473042 Eh

Energy Value Units
HF -783.588473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 3.1852 1.4778 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340

JOB |

Energies

Energy Value Units
SCF Done: -783.588473042 Eh

Energy Value Units
HF -783.588473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 3.1852 1.4778 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627453420 Eh

Energy Value Units
HF -783.6274534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2044 3.3177 1.5343 3.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2365 -55.2134 -60.6822 -3.5301 -7.1895 -4.2858

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