GENERAL INFO

Title: 000287182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl4N2O3
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: -2404.09128099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -1.4071 -2.5552 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2731 -119.2598 -109.4954 -4.5961 6.7440 1.3001

JOB |

Energies

Energy Value Units
SCF Done: -2404.09130135 Eh
Zero-point correction 0.080352 Eh
Thermal correction to Energy 0.094943 Eh
Thermal correction to Enthalpy 0.095887 Eh
Thermal correction to Gibbs Free Energy 0.035515 Eh
Sum of electronic and zero-point Energies -2404.010950 Eh
Sum of electronic and thermal Energies -2403.996358 Eh
Sum of electronic and thermal Enthalpies -2403.995414 Eh
Sum of electronic and thermal Free Energies -2404.055786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 -0.9233 -2.7745 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2361 -120.6498 -110.1343 -5.1519 7.4859 0.6105

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