GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498160
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: -1012.99387932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 0.3354 2.9808 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387932 Eh
Zero-point correction 0.242176 Eh
Thermal correction to Energy 0.267008 Eh
Thermal correction to Enthalpy 0.267952 Eh
Thermal correction to Gibbs Free Energy 0.188511 Eh
Sum of electronic and zero-point Energies -1012.751703 Eh
Sum of electronic and thermal Energies -1012.726871 Eh
Sum of electronic and thermal Enthalpies -1012.725927 Eh
Sum of electronic and thermal Free Energies -1012.805369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 0.3354 2.9808 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387932 Eh

Energy Value Units
HF -1012.9938793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 0.3354 2.9808 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477

JOB |

Energies

Energy Value Units
SCF Done: -1012.99387932 Eh

Energy Value Units
HF -1012.9938793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 0.3354 2.9808 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04499516 Eh

Energy Value Units
HF -1013.0449952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6582 0.3492 2.8203 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0693 -78.4461 -76.8236 5.0754 13.6582 -6.0379

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