GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498097
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: -1012.99359774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -1.5438 -0.0847 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -1012.99359774 Eh
Zero-point correction 0.242693 Eh
Thermal correction to Energy 0.267463 Eh
Thermal correction to Enthalpy 0.268407 Eh
Thermal correction to Gibbs Free Energy 0.189354 Eh
Sum of electronic and zero-point Energies -1012.750905 Eh
Sum of electronic and thermal Energies -1012.726135 Eh
Sum of electronic and thermal Enthalpies -1012.725191 Eh
Sum of electronic and thermal Free Energies -1012.804244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -1.5438 -0.0847 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -1012.99359774 Eh

Energy Value Units
HF -1012.9935977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -1.5438 -0.0847 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -1012.99359774 Eh

Energy Value Units
HF -1012.9935977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -1.5438 -0.0847 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04414791 Eh

Energy Value Units
HF -1013.0441479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 -1.3035 0.0997 3.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6436 -85.3791 -73.1857 -7.0388 -1.9470 -0.2537

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