GENERAL INFO

Title: /3H2O/3Agua-BF3/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495976
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: -554.140843385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0888 0.4470 -1.3756 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742

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Energies

Energy Value Units
SCF Done: -554.140843385 Eh
Zero-point correction 0.085604 Eh
Thermal correction to Energy 0.096906 Eh
Thermal correction to Enthalpy 0.097850 Eh
Thermal correction to Gibbs Free Energy 0.047689 Eh
Sum of electronic and zero-point Energies -554.055239 Eh
Sum of electronic and thermal Energies -554.043938 Eh
Sum of electronic and thermal Enthalpies -554.042994 Eh
Sum of electronic and thermal Free Energies -554.093155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0888 0.4470 -1.3756 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742

JOB |

Energies

Energy Value Units
SCF Done: -554.140843385 Eh

Energy Value Units
HF -554.1408434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0888 0.4470 -1.3756 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742

JOB |

Energies

Energy Value Units
SCF Done: -554.140843385 Eh

Energy Value Units
HF -554.1408434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0888 0.4470 -1.3756 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.171645480 Eh

Energy Value Units
HF -554.1716455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1409 0.4482 -1.3303 8.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8632 -17.6299 -42.4174 2.1982 4.2645 2.5312

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