GENERAL INFO

Title: 000036821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23568
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: -1582.54833464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5465 -3.1108 0.8102 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7856 -106.5650 -100.1046 -2.3498 -3.6597 4.5629

JOB |

Energies

Energy Value Units
SCF Done: -1582.54833000 Eh
Zero-point correction 0.120911 Eh
Thermal correction to Energy 0.135427 Eh
Thermal correction to Enthalpy 0.136371 Eh
Thermal correction to Gibbs Free Energy 0.077056 Eh
Sum of electronic and zero-point Energies -1582.427419 Eh
Sum of electronic and thermal Energies -1582.412903 Eh
Sum of electronic and thermal Enthalpies -1582.411959 Eh
Sum of electronic and thermal Free Energies -1582.471274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4674 3.2982 0.4144 5.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9586 -107.3875 -100.0510 -1.9754 3.4642 -4.1242

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