GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498101
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: -1012.99465914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8837 -2.3600 -0.3350 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465914 Eh
Zero-point correction 0.242928 Eh
Thermal correction to Energy 0.267565 Eh
Thermal correction to Enthalpy 0.268509 Eh
Thermal correction to Gibbs Free Energy 0.189451 Eh
Sum of electronic and zero-point Energies -1012.751731 Eh
Sum of electronic and thermal Energies -1012.727094 Eh
Sum of electronic and thermal Enthalpies -1012.726150 Eh
Sum of electronic and thermal Free Energies -1012.805208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8837 -2.3600 -0.3349 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465914 Eh

Energy Value Units
HF -1012.9946591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8837 -2.3600 -0.3349 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465914 Eh

Energy Value Units
HF -1012.9946591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8837 -2.3600 -0.3349 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04523998 Eh

Energy Value Units
HF -1013.04524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6298 -2.4524 -0.2676 7.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6115 -80.2671 -82.2264 3.5576 0.1587 1.8539

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