GENERAL INFO

Title: /3H2O/3Agua-BF3/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495974
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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: -554.139314536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0309 4.5435 -0.0045 6.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158

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Energies

Energy Value Units
SCF Done: -554.139314536 Eh
Zero-point correction 0.085841 Eh
Thermal correction to Energy 0.096500 Eh
Thermal correction to Enthalpy 0.097444 Eh
Thermal correction to Gibbs Free Energy 0.049507 Eh
Sum of electronic and zero-point Energies -554.053474 Eh
Sum of electronic and thermal Energies -554.042814 Eh
Sum of electronic and thermal Enthalpies -554.041870 Eh
Sum of electronic and thermal Free Energies -554.089807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0309 4.5435 -0.0045 6.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158

JOB |

Energies

Energy Value Units
SCF Done: -554.139314536 Eh

Energy Value Units
HF -554.1393145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0309 4.5435 -0.0045 6.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158

JOB |

Energies

Energy Value Units
SCF Done: -554.139314536 Eh

Energy Value Units
HF -554.1393145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0309 4.5435 -0.0045 6.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0696 -30.2041 -44.9569 2.3590 -0.1180 -5.5158

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.170410867 Eh

Energy Value Units
HF -554.1704109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0669 4.5419 -0.0420 6.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5298 -30.1444 -44.6145 2.3133 -0.1233 -5.2882

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