GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498156
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: -1012.99243346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6797 -1.6943 -0.3883 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791

JOB |

Energies

Energy Value Units
SCF Done: -1012.99243346 Eh
Zero-point correction 0.241633 Eh
Thermal correction to Energy 0.266846 Eh
Thermal correction to Enthalpy 0.267790 Eh
Thermal correction to Gibbs Free Energy 0.186454 Eh
Sum of electronic and zero-point Energies -1012.750800 Eh
Sum of electronic and thermal Energies -1012.725587 Eh
Sum of electronic and thermal Enthalpies -1012.724643 Eh
Sum of electronic and thermal Free Energies -1012.805979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6797 -1.6943 -0.3883 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791

JOB |

Energies

Energy Value Units
SCF Done: -1012.99243346 Eh

Energy Value Units
HF -1012.9924335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6797 -1.6943 -0.3883 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791

JOB |

Energies

Energy Value Units
SCF Done: -1012.99243346 Eh

Energy Value Units
HF -1012.9924335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6797 -1.6943 -0.3883 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04295030 Eh

Energy Value Units
HF -1013.0429503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6112 -1.8176 -0.2740 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6184 -80.9236 -84.6532 3.0165 -5.5921 -0.1271

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