GENERAL INFO

Title: 000047889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30851
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: -1410.34303352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7798 -1.5420 0.8635 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9724 -78.5470 -85.5997 9.7032 3.9887 -2.4402

JOB |

Energies

Energy Value Units
SCF Done: -1410.34304355 Eh
Zero-point correction 0.097616 Eh
Thermal correction to Energy 0.108834 Eh
Thermal correction to Enthalpy 0.109778 Eh
Thermal correction to Gibbs Free Energy 0.059064 Eh
Sum of electronic and zero-point Energies -1410.245428 Eh
Sum of electronic and thermal Energies -1410.234210 Eh
Sum of electronic and thermal Enthalpies -1410.233266 Eh
Sum of electronic and thermal Free Energies -1410.283980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5334 1.8783 -0.9517 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4366 -76.8385 -85.8606 -9.1175 -4.2162 -1.9788

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