GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498099
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: -1012.99291540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 2.2427 -1.0324 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291540 Eh
Zero-point correction 0.242602 Eh
Thermal correction to Energy 0.267505 Eh
Thermal correction to Enthalpy 0.268449 Eh
Thermal correction to Gibbs Free Energy 0.188990 Eh
Sum of electronic and zero-point Energies -1012.750314 Eh
Sum of electronic and thermal Energies -1012.725411 Eh
Sum of electronic and thermal Enthalpies -1012.724467 Eh
Sum of electronic and thermal Free Energies -1012.803926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 2.2427 -1.0324 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0272 -73.4393 -92.5736 -11.9393 -5.0741 -6.9366

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291540 Eh

Energy Value Units
HF -1012.9929154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 2.2427 -1.0324 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291540 Eh

Energy Value Units
HF -1012.9929154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 2.2427 -1.0324 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04335426 Eh

Energy Value Units
HF -1013.0433543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1338 2.2784 -1.0599 3.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6034 -73.0617 -91.1774 -11.5207 -4.7981 -6.6913

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