GENERAL INFO

Title: 000085292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54367
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: -1527.37202837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.8847 -0.0007 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6502 -81.2559 -98.9185 -0.0040 4.4249 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1527.37204077 Eh
Zero-point correction 0.105327 Eh
Thermal correction to Energy 0.118517 Eh
Thermal correction to Enthalpy 0.119461 Eh
Thermal correction to Gibbs Free Energy 0.063233 Eh
Sum of electronic and zero-point Energies -1527.266714 Eh
Sum of electronic and thermal Energies -1527.253524 Eh
Sum of electronic and thermal Enthalpies -1527.252579 Eh
Sum of electronic and thermal Free Energies -1527.308807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.8849 0.0007 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7882 -81.6668 -99.7803 0.0028 -3.0209 0.0021

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