GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498150
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: -783.588686467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 1.1640 -0.0182 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528

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Energies

Energy Value Units
SCF Done: -783.588686467 Eh
Zero-point correction 0.158566 Eh
Thermal correction to Energy 0.177239 Eh
Thermal correction to Enthalpy 0.178184 Eh
Thermal correction to Gibbs Free Energy 0.109815 Eh
Sum of electronic and zero-point Energies -783.430120 Eh
Sum of electronic and thermal Energies -783.411447 Eh
Sum of electronic and thermal Enthalpies -783.410503 Eh
Sum of electronic and thermal Free Energies -783.478871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 1.1640 -0.0181 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528

JOB |

Energies

Energy Value Units
SCF Done: -783.588686467 Eh

Energy Value Units
HF -783.5886865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 1.1640 -0.0182 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528

JOB |

Energies

Energy Value Units
SCF Done: -783.588686467 Eh

Energy Value Units
HF -783.5886865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 1.1640 -0.0182 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1538 -70.1372 -59.5316 9.9727 -0.7361 -14.4528

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627689771 Eh

Energy Value Units
HF -783.6276898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 1.4346 0.0038 1.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1116 -69.3411 -58.9977 9.3744 -0.7253 -13.9668

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