GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498012
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: -1012.99624003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -1.3529 -0.3192 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -1012.99624003 Eh
Zero-point correction 0.242543 Eh
Thermal correction to Energy 0.266979 Eh
Thermal correction to Enthalpy 0.267924 Eh
Thermal correction to Gibbs Free Energy 0.190738 Eh
Sum of electronic and zero-point Energies -1012.753698 Eh
Sum of electronic and thermal Energies -1012.729261 Eh
Sum of electronic and thermal Enthalpies -1012.728316 Eh
Sum of electronic and thermal Free Energies -1012.805502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -1.3529 -0.3192 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -1012.99624003 Eh

Energy Value Units
HF -1012.99624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -1.3529 -0.3192 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -1012.99624003 Eh

Energy Value Units
HF -1012.99624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -1.3529 -0.3192 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04719015 Eh

Energy Value Units
HF -1013.0471901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1579 -1.1255 -0.1906 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3619 -81.7697 -94.4714 -7.7840 0.1321 1.6357

Report data Creative Commons License
This HTML file Creative Commons License