GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495634
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
Calculation type: Geometry optimization Minimum
Method(s): wB97XD - Grimme-D2
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

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Energies

Energy Value Units
SCF Done: -1930.17538985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2296 -1.8566 1.8558 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0013 -163.1082 -217.0072 2.9388 -14.9019 0.2755

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Energies

Energy Value Units
SCF Done: -1930.17538985 Eh
Zero-point correction 0.542970 Eh
Thermal correction to Energy 0.598868 Eh
Thermal correction to Enthalpy 0.599813 Eh
Thermal correction to Gibbs Free Energy 0.453176 Eh
Sum of electronic and zero-point Energies -1929.632420 Eh
Sum of electronic and thermal Energies -1929.576521 Eh
Sum of electronic and thermal Enthalpies -1929.575577 Eh
Sum of electronic and thermal Free Energies -1929.722214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2296 -1.8566 1.8558 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0013 -163.1082 -217.0072 2.9388 -14.9019 0.2755

JOB |

Energies

Energy Value Units
SCF Done: -1930.17538985 Eh

Energy Value Units
HF -1930.1753898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2296 -1.8566 1.8558 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0013 -163.1082 -217.0072 2.9388 -14.9019 0.2755

JOB |

Energies

Energy Value Units
SCF Done: -1930.17538985 Eh

Energy Value Units
HF -1930.1753898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2296 -1.8566 1.8558 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0013 -163.1082 -217.0072 2.9388 -14.9019 0.2755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1930.25287688 Eh

Energy Value Units
HF -1930.2528769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9487 -1.7305 1.3410 4.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1424 -160.4383 -213.2727 2.9625 -14.8122 0.3647

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