GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497957
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

JOB |

Energies

Energy Value Units
SCF Done: -1013.03810767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0143 3.4878 -2.2965 6.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584

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Energies

Energy Value Units
SCF Done: -1013.03810767 Eh
Zero-point correction 0.234961 Eh
Thermal correction to Energy 0.261918 Eh
Thermal correction to Enthalpy 0.262862 Eh
Thermal correction to Gibbs Free Energy 0.178320 Eh
Sum of electronic and zero-point Energies -1012.803147 Eh
Sum of electronic and thermal Energies -1012.776190 Eh
Sum of electronic and thermal Enthalpies -1012.775245 Eh
Sum of electronic and thermal Free Energies -1012.859788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0143 3.4878 -2.2965 6.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -81.4108 -86.8617 -5.6064 6.8214 -5.2584

JOB |

Energies

Energy Value Units
SCF Done: -1013.03810767 Eh

Energy Value Units
HF -1013.0381077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0143 3.4878 -2.2965 6.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584

JOB |

Energies

Energy Value Units
SCF Done: -1013.03810767 Eh

Energy Value Units
HF -1013.0381077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0143 3.4878 -2.2965 6.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08562613 Eh

Energy Value Units
HF -1013.0856261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8946 3.6730 -2.2492 6.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4743 -80.8055 -85.9138 -5.6036 6.4390 -5.1596

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