GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497939
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: -1013.04024353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5326 1.3760 3.3438 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214

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Energies

Energy Value Units
SCF Done: -1013.04024353 Eh
Zero-point correction 0.234710 Eh
Thermal correction to Energy 0.260933 Eh
Thermal correction to Enthalpy 0.261877 Eh
Thermal correction to Gibbs Free Energy 0.178453 Eh
Sum of electronic and zero-point Energies -1012.805534 Eh
Sum of electronic and thermal Energies -1012.779310 Eh
Sum of electronic and thermal Enthalpies -1012.778366 Eh
Sum of electronic and thermal Free Energies -1012.861791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5326 1.3760 3.3438 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214

JOB |

Energies

Energy Value Units
SCF Done: -1013.04024353 Eh

Energy Value Units
HF -1013.0402435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5326 1.3760 3.3438 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214

JOB |

Energies

Energy Value Units
SCF Done: -1013.04024353 Eh

Energy Value Units
HF -1013.0402435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5326 1.3760 3.3438 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08673165 Eh

Energy Value Units
HF -1013.0867317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6464 1.3644 3.2728 5.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5028 -87.8523 -73.1088 1.3788 -5.2250 8.9306

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