GENERAL INFO

Title: 000042572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 2 O 2
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: -1410.28653048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2068 -1.9117 -0.8072 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9314 -81.6370 -83.0956 4.0167 1.9384 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -1410.28650243 Eh
Zero-point correction 0.096065 Eh
Thermal correction to Energy 0.107404 Eh
Thermal correction to Enthalpy 0.108348 Eh
Thermal correction to Gibbs Free Energy 0.057061 Eh
Sum of electronic and zero-point Energies -1410.190437 Eh
Sum of electronic and thermal Energies -1410.179099 Eh
Sum of electronic and thermal Enthalpies -1410.178155 Eh
Sum of electronic and thermal Free Energies -1410.229441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2948 1.7902 -0.8395 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8636 -82.5067 -83.0328 5.2472 -1.9734 0.0456

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