GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498020
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: -1012.99170587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3516 -2.1293 4.6410 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566

JOB |

Energies

Energy Value Units
SCF Done: -1012.99170587 Eh
Zero-point correction 0.241501 Eh
Thermal correction to Energy 0.266770 Eh
Thermal correction to Enthalpy 0.267714 Eh
Thermal correction to Gibbs Free Energy 0.186574 Eh
Sum of electronic and zero-point Energies -1012.750205 Eh
Sum of electronic and thermal Energies -1012.724936 Eh
Sum of electronic and thermal Enthalpies -1012.723992 Eh
Sum of electronic and thermal Free Energies -1012.805132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3516 -2.1293 4.6410 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7544 -80.2681 -75.9210 -7.7807 0.3481 3.8566

JOB |

Energies

Energy Value Units
SCF Done: -1012.99170587 Eh

Energy Value Units
HF -1012.9917059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3516 -2.1293 4.6410 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566

JOB |

Energies

Energy Value Units
SCF Done: -1012.99170587 Eh

Energy Value Units
HF -1012.9917059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3516 -2.1293 4.6410 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7544 -80.2681 -75.9210 -7.7806 0.3481 3.8566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04205406 Eh

Energy Value Units
HF -1013.0420541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2132 -2.1807 4.3567 7.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8215 -79.5259 -75.4098 -7.7185 0.4345 3.6831

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