GENERAL INFO

Title: 000092039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 N 2 O 3
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: -2022.08814837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2602 1.2121 -0.0322 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2808 -111.9465 -112.2050 15.4228 -2.4233 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -2022.08815275 Eh
Zero-point correction 0.125191 Eh
Thermal correction to Energy 0.140307 Eh
Thermal correction to Enthalpy 0.141251 Eh
Thermal correction to Gibbs Free Energy 0.079294 Eh
Sum of electronic and zero-point Energies -2021.962962 Eh
Sum of electronic and thermal Energies -2021.947846 Eh
Sum of electronic and thermal Enthalpies -2021.946902 Eh
Sum of electronic and thermal Free Energies -2022.008858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 1.2693 -0.1158 1.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6810 -113.0931 -112.1779 -17.5798 -0.2450 0.3243

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