GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498003
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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

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Energies

Energy Value Units
SCF Done: -1013.04338503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5652 -1.9859 1.1479 10.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044

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Energies

Energy Value Units
SCF Done: -1013.04338503 Eh
Zero-point correction 0.235532 Eh
Thermal correction to Energy 0.261250 Eh
Thermal correction to Enthalpy 0.262194 Eh
Thermal correction to Gibbs Free Energy 0.181082 Eh
Sum of electronic and zero-point Energies -1012.807853 Eh
Sum of electronic and thermal Energies -1012.782135 Eh
Sum of electronic and thermal Enthalpies -1012.781191 Eh
Sum of electronic and thermal Free Energies -1012.862303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5652 -1.9859 1.1479 10.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044

JOB |

Energies

Energy Value Units
SCF Done: -1013.04338503 Eh

Energy Value Units
HF -1013.043385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5652 -1.9859 1.1479 10.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044

JOB |

Energies

Energy Value Units
SCF Done: -1013.04338503 Eh

Energy Value Units
HF -1013.043385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5652 -1.9859 1.1479 10.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08996521 Eh

Energy Value Units
HF -1013.0899652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4231 -2.1563 1.0675 10.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6835 -83.8720 -90.5549 -7.0928 -2.3962 -3.0406

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