GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498018
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: -1012.99261823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1962 -3.0884 -1.6400 4.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99261823 Eh
Zero-point correction 0.242662 Eh
Thermal correction to Energy 0.267420 Eh
Thermal correction to Enthalpy 0.268364 Eh
Thermal correction to Gibbs Free Energy 0.188376 Eh
Sum of electronic and zero-point Energies -1012.749956 Eh
Sum of electronic and thermal Energies -1012.725198 Eh
Sum of electronic and thermal Enthalpies -1012.724254 Eh
Sum of electronic and thermal Free Energies -1012.804242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1962 -3.0884 -1.6400 4.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99261823 Eh

Energy Value Units
HF -1012.9926182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1962 -3.0884 -1.6400 4.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289

JOB |

Energies

Energy Value Units
SCF Done: -1012.99261823 Eh

Energy Value Units
HF -1012.9926182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1962 -3.0884 -1.6400 4.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04330738 Eh

Energy Value Units
HF -1013.0433074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2301 -3.0608 -1.6056 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7189 -71.7922 -86.8419 10.7992 -8.9934 7.3451

Report data Creative Commons License
This HTML file Creative Commons License