GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497987
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: -1013.04214759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7874 -1.8822 2.1808 11.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768

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Energies

Energy Value Units
SCF Done: -1013.04214759 Eh
Zero-point correction 0.235223 Eh
Thermal correction to Energy 0.261267 Eh
Thermal correction to Enthalpy 0.262211 Eh
Thermal correction to Gibbs Free Energy 0.179224 Eh
Sum of electronic and zero-point Energies -1012.806925 Eh
Sum of electronic and thermal Energies -1012.780880 Eh
Sum of electronic and thermal Enthalpies -1012.779936 Eh
Sum of electronic and thermal Free Energies -1012.862924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7874 -1.8822 2.1808 11.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768

JOB |

Energies

Energy Value Units
SCF Done: -1013.04214759 Eh

Energy Value Units
HF -1013.0421476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7874 -1.8822 2.1808 11.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768

JOB |

Energies

Energy Value Units
SCF Done: -1013.04214759 Eh

Energy Value Units
HF -1013.0421476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7874 -1.8822 2.1808 11.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08860502 Eh

Energy Value Units
HF -1013.088605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6636 -2.0065 2.2000 11.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8827 -79.8115 -94.8815 -0.5415 5.4037 -3.6520

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