GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498036
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: -1012.99329709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 -1.1265 -0.1029 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -1012.99329709 Eh
Zero-point correction 0.242871 Eh
Thermal correction to Energy 0.267389 Eh
Thermal correction to Enthalpy 0.268333 Eh
Thermal correction to Gibbs Free Energy 0.190057 Eh
Sum of electronic and zero-point Energies -1012.750426 Eh
Sum of electronic and thermal Energies -1012.725908 Eh
Sum of electronic and thermal Enthalpies -1012.724964 Eh
Sum of electronic and thermal Free Energies -1012.803240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 -1.1265 -0.1028 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -1012.99329709 Eh

Energy Value Units
HF -1012.9932971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 -1.1265 -0.1029 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -1012.99329709 Eh

Energy Value Units
HF -1012.9932971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 -1.1265 -0.1029 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04435611 Eh

Energy Value Units
HF -1013.0443561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0314 -1.1634 0.0442 5.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4966 -81.7506 -85.4641 10.8281 12.0302 -0.0627

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