GENERAL INFO

Title: 000039047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 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: -1527.38367218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.3687 -1.3686 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1380 -94.8157 -97.3820 8.1880 -7.6472 0.0218

JOB |

Energies

Energy Value Units
SCF Done: -1527.38367622 Eh
Zero-point correction 0.105768 Eh
Thermal correction to Energy 0.118931 Eh
Thermal correction to Enthalpy 0.119875 Eh
Thermal correction to Gibbs Free Energy 0.063535 Eh
Sum of electronic and zero-point Energies -1527.277908 Eh
Sum of electronic and thermal Energies -1527.264745 Eh
Sum of electronic and thermal Enthalpies -1527.263801 Eh
Sum of electronic and thermal Free Energies -1527.320141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 1.3481 1.3800 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2019 -95.1711 -97.5790 -8.1890 7.1839 0.2110

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