GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497951
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: -1013.04063174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.6739 2.6251 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164

JOB |

Energies

Energy Value Units
SCF Done: -1013.04063174 Eh
Zero-point correction 0.234819 Eh
Thermal correction to Energy 0.261054 Eh
Thermal correction to Enthalpy 0.261998 Eh
Thermal correction to Gibbs Free Energy 0.177558 Eh
Sum of electronic and zero-point Energies -1012.805813 Eh
Sum of electronic and thermal Energies -1012.779578 Eh
Sum of electronic and thermal Enthalpies -1012.778634 Eh
Sum of electronic and thermal Free Energies -1012.863073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.6739 2.6251 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164

JOB |

Energies

Energy Value Units
SCF Done: -1013.04063174 Eh

Energy Value Units
HF -1013.0406317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.6739 2.6251 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164

JOB |

Energies

Energy Value Units
SCF Done: -1013.04063174 Eh

Energy Value Units
HF -1013.0406317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.6739 2.6251 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3343 -68.2858 -87.1896 -11.2729 10.5660 6.7164

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08718874 Eh

Energy Value Units
HF -1013.0871887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8115 2.7058 2.5252 6.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2992 -67.7028 -86.1372 -11.0650 10.0718 6.6528

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