GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498054
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: -1012.98926363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 2.0125 -0.1922 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3063 -73.0007 -79.4793 -6.5938 -5.0887 2.3233

JOB |

Energies

Energy Value Units
SCF Done: -1012.98926363 Eh
Zero-point correction 0.241551 Eh
Thermal correction to Energy 0.267115 Eh
Thermal correction to Enthalpy 0.268059 Eh
Thermal correction to Gibbs Free Energy 0.185359 Eh
Sum of electronic and zero-point Energies -1012.747713 Eh
Sum of electronic and thermal Energies -1012.722149 Eh
Sum of electronic and thermal Enthalpies -1012.721205 Eh
Sum of electronic and thermal Free Energies -1012.803905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 2.0125 -0.1922 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3063 -73.0007 -79.4793 -6.5938 -5.0887 2.3233

JOB |

Energies

Energy Value Units
SCF Done: -1012.98926363 Eh

Energy Value Units
HF -1012.9892636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 2.0125 -0.1922 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3063 -73.0007 -79.4793 -6.5938 -5.0887 2.3233

JOB |

Energies

Energy Value Units
SCF Done: -1012.98926363 Eh

Energy Value Units
HF -1012.9892636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 2.0125 -0.1922 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3063 -73.0007 -79.4793 -6.5938 -5.0887 2.3233

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.03964073 Eh

Energy Value Units
HF -1013.0396407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0488 2.0895 -0.1339 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0529 -72.7044 -78.5509 -6.4964 -4.9261 2.1574

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