GENERAL INFO

Title: 000229739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2O2
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: -1526.90561003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9239 -0.6022 2.1025 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0990 -107.7048 -93.9012 -5.0405 -1.1998 4.4613

JOB |

Energies

Energy Value Units
SCF Done: -1526.90561815 Eh
Zero-point correction 0.160559 Eh
Thermal correction to Energy 0.173793 Eh
Thermal correction to Enthalpy 0.174738 Eh
Thermal correction to Gibbs Free Energy 0.118959 Eh
Sum of electronic and zero-point Energies -1526.745059 Eh
Sum of electronic and thermal Energies -1526.731825 Eh
Sum of electronic and thermal Enthalpies -1526.730881 Eh
Sum of electronic and thermal Free Energies -1526.786659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0503 0.7177 -1.7346 5.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6556 -108.5061 -92.9934 4.1843 -0.1546 3.9759

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