GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498154
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: -1012.99636080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 2.1363 -0.8551 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -1012.99636080 Eh
Zero-point correction 0.243052 Eh
Thermal correction to Energy 0.267319 Eh
Thermal correction to Enthalpy 0.268263 Eh
Thermal correction to Gibbs Free Energy 0.190381 Eh
Sum of electronic and zero-point Energies -1012.753309 Eh
Sum of electronic and thermal Energies -1012.729042 Eh
Sum of electronic and thermal Enthalpies -1012.728098 Eh
Sum of electronic and thermal Free Energies -1012.805980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 2.1363 -0.8551 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -1012.99636080 Eh

Energy Value Units
HF -1012.9963608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 2.1363 -0.8551 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -1012.99636080 Eh

Energy Value Units
HF -1012.9963608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 2.1363 -0.8551 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04722505 Eh

Energy Value Units
HF -1013.047225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7556 2.1818 -0.9117 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9853 -81.3686 -79.4137 2.2888 -2.7111 4.7147

Report data Creative Commons License
This HTML file Creative Commons License