GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498022
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

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 2.6528 -1.4226 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387754 Eh
Zero-point correction 0.242711 Eh
Thermal correction to Energy 0.267629 Eh
Thermal correction to Enthalpy 0.268573 Eh
Thermal correction to Gibbs Free Energy 0.189482 Eh
Sum of electronic and zero-point Energies -1012.751166 Eh
Sum of electronic and thermal Energies -1012.726248 Eh
Sum of electronic and thermal Enthalpies -1012.725304 Eh
Sum of electronic and thermal Free Energies -1012.804395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 2.6528 -1.4226 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387754 Eh

Energy Value Units
HF -1012.9938775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 2.6528 -1.4226 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387754 Eh

Energy Value Units
HF -1012.9938775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 2.6528 -1.4226 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2174 -78.7402 -91.8157 -6.3556 -8.9416 -9.6877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04437988 Eh

Energy Value Units
HF -1013.0443799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2327 2.6787 -1.3812 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1113 -78.0054 -90.4856 -6.4141 -8.4635 -9.2234

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