GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497971
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: -1013.04069259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4543 4.0760 1.7258 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6902 -89.2104 -81.9079 -14.3821 -7.0962 6.8309

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Energies

Energy Value Units
SCF Done: -1013.04069259 Eh
Zero-point correction 0.233076 Eh
Thermal correction to Energy 0.259894 Eh
Thermal correction to Enthalpy 0.260838 Eh
Thermal correction to Gibbs Free Energy 0.175287 Eh
Sum of electronic and zero-point Energies -1012.807617 Eh
Sum of electronic and thermal Energies -1012.780799 Eh
Sum of electronic and thermal Enthalpies -1012.779854 Eh
Sum of electronic and thermal Free Energies -1012.865406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4543 4.0760 1.7258 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6902 -89.2104 -81.9079 -14.3821 -7.0962 6.8309

JOB |

Energies

Energy Value Units
SCF Done: -1013.04069259 Eh

Energy Value Units
HF -1013.0406926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4543 4.0760 1.7258 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6901 -89.2104 -81.9079 -14.3821 -7.0962 6.8309

JOB |

Energies

Energy Value Units
SCF Done: -1013.04069259 Eh

Energy Value Units
HF -1013.0406926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4543 4.0760 1.7258 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6901 -89.2104 -81.9079 -14.3821 -7.0962 6.8309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08710769 Eh

Energy Value Units
HF -1013.0871077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3737 4.2087 1.7728 6.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9039 -88.4044 -81.0080 -13.9613 -7.0274 6.5544

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