GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498069
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: -1012.99544026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 3.3107 -0.6350 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544026 Eh
Zero-point correction 0.242856 Eh
Thermal correction to Energy 0.267584 Eh
Thermal correction to Enthalpy 0.268528 Eh
Thermal correction to Gibbs Free Energy 0.189474 Eh
Sum of electronic and zero-point Energies -1012.752584 Eh
Sum of electronic and thermal Energies -1012.727856 Eh
Sum of electronic and thermal Enthalpies -1012.726912 Eh
Sum of electronic and thermal Free Energies -1012.805967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 3.3107 -0.6350 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544026 Eh

Energy Value Units
HF -1012.9954403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 3.3107 -0.6350 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257

JOB |

Energies

Energy Value Units
SCF Done: -1012.99544026 Eh

Energy Value Units
HF -1012.9954403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 3.3107 -0.6350 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04585684 Eh

Energy Value Units
HF -1013.0458568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0513 3.2639 -0.6047 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4583 -77.8084 -78.4000 -9.6251 5.2886 -1.6209

Report data Creative Commons License
This HTML file Creative Commons License