GENERAL INFO

Title: 000113011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 1 O 4
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: -1582.55138803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2750 0.3490 1.9133 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9988 -97.6143 -102.9305 15.2774 4.7183 4.0688

JOB |

Energies

Energy Value Units
SCF Done: -1582.55140704 Eh
Zero-point correction 0.120856 Eh
Thermal correction to Energy 0.135323 Eh
Thermal correction to Enthalpy 0.136268 Eh
Thermal correction to Gibbs Free Energy 0.077483 Eh
Sum of electronic and zero-point Energies -1582.430551 Eh
Sum of electronic and thermal Energies -1582.416084 Eh
Sum of electronic and thermal Enthalpies -1582.415139 Eh
Sum of electronic and thermal Free Energies -1582.473924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2737 0.0202 -1.9473 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1783 -93.0559 -103.0477 -15.6498 -4.9118 4.1779

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