GENERAL INFO

Title: 000137265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 F 3 N 1 O 1
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: -2154.53453243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 0.4078 -0.0162 0.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4766 -113.2668 -119.8331 -11.7486 -1.5907 0.0786

JOB |

Energies

Energy Value Units
SCF Done: -2154.53452694 Eh
Zero-point correction 0.127121 Eh
Thermal correction to Energy 0.143512 Eh
Thermal correction to Enthalpy 0.144456 Eh
Thermal correction to Gibbs Free Energy 0.079328 Eh
Sum of electronic and zero-point Energies -2154.407405 Eh
Sum of electronic and thermal Energies -2154.391015 Eh
Sum of electronic and thermal Enthalpies -2154.390071 Eh
Sum of electronic and thermal Free Energies -2154.455199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 0.4181 -0.0335 0.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6562 -114.2929 -119.7614 -13.1099 -0.7470 0.2802

Report data Creative Commons License
This HTML file Creative Commons License