GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498007
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: -1013.04348144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9829 3.6048 -1.6209 6.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348144 Eh
Zero-point correction 0.235475 Eh
Thermal correction to Energy 0.261172 Eh
Thermal correction to Enthalpy 0.262117 Eh
Thermal correction to Gibbs Free Energy 0.181392 Eh
Sum of electronic and zero-point Energies -1012.808007 Eh
Sum of electronic and thermal Energies -1012.782309 Eh
Sum of electronic and thermal Enthalpies -1012.781365 Eh
Sum of electronic and thermal Free Energies -1012.862089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9829 3.6048 -1.6209 6.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348144 Eh

Energy Value Units
HF -1013.0434814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9829 3.6048 -1.6209 6.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852

JOB |

Energies

Energy Value Units
SCF Done: -1013.04348144 Eh

Energy Value Units
HF -1013.0434814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9829 3.6048 -1.6209 6.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08965490 Eh

Energy Value Units
HF -1013.0896549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9007 3.7096 -1.4241 6.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2099 -66.4561 -101.7173 -3.0205 -6.8479 -0.3637

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