GENERAL INFO

Title: 000283824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8ClF3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1523.26968024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0680 2.1823 -0.2942 5.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3866 -130.7778 -135.8792 2.2290 -0.0378 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -1523.26967368 Eh
Zero-point correction 0.198350 Eh
Thermal correction to Energy 0.216311 Eh
Thermal correction to Enthalpy 0.217255 Eh
Thermal correction to Gibbs Free Energy 0.150038 Eh
Sum of electronic and zero-point Energies -1523.071324 Eh
Sum of electronic and thermal Energies -1523.053363 Eh
Sum of electronic and thermal Enthalpies -1523.052419 Eh
Sum of electronic and thermal Free Energies -1523.119636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5038 3.2000 -0.0427 5.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9407 -128.3032 -135.8755 2.7819 0.2668 0.1827

Report data Creative Commons License
This HTML file Creative Commons License