GENERAL INFO

Title: 000080430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1488.80279815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8798 2.4164 1.7810 5.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5603 -92.9381 -94.1225 10.8560 1.1807 3.7022

JOB |

Energies

Energy Value Units
SCF Done: -1488.80279952 Eh
Zero-point correction 0.152675 Eh
Thermal correction to Energy 0.166886 Eh
Thermal correction to Enthalpy 0.167830 Eh
Thermal correction to Gibbs Free Energy 0.110136 Eh
Sum of electronic and zero-point Energies -1488.650124 Eh
Sum of electronic and thermal Energies -1488.635913 Eh
Sum of electronic and thermal Enthalpies -1488.634969 Eh
Sum of electronic and thermal Free Energies -1488.692663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8323 2.6501 -1.5648 5.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7208 -92.2809 -94.5554 -11.8941 1.1362 -3.2002

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