GENERAL INFO

Title: 000183105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113548
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: -1410.24937561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -6.2763 -0.0036 6.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2855 -73.3421 -83.7064 -5.9110 -0.0122 -0.0388

JOB |

Energies

Energy Value Units
SCF Done: -1410.24943324 Eh
Zero-point correction 0.097207 Eh
Thermal correction to Energy 0.107026 Eh
Thermal correction to Enthalpy 0.107970 Eh
Thermal correction to Gibbs Free Energy 0.061194 Eh
Sum of electronic and zero-point Energies -1410.152226 Eh
Sum of electronic and thermal Energies -1410.142407 Eh
Sum of electronic and thermal Enthalpies -1410.141463 Eh
Sum of electronic and thermal Free Energies -1410.188240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 6.4049 -0.0047 6.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8167 -74.0623 -83.7073 -11.2859 0.0050 0.0347

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