GENERAL INFO

Title: 000008598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 O 7
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: -1752.77040306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7983 -0.0138 0.0051 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5149 -109.3307 -110.1351 0.1640 -0.0340 -3.2996

JOB |

Energies

Energy Value Units
SCF Done: -1752.77039297 Eh
Zero-point correction 0.115334 Eh
Thermal correction to Energy 0.132213 Eh
Thermal correction to Enthalpy 0.133158 Eh
Thermal correction to Gibbs Free Energy 0.066743 Eh
Sum of electronic and zero-point Energies -1752.655059 Eh
Sum of electronic and thermal Energies -1752.638180 Eh
Sum of electronic and thermal Enthalpies -1752.637235 Eh
Sum of electronic and thermal Free Energies -1752.703650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 -0.0052 -0.0036 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6899 -109.0411 -110.4235 -0.0005 -0.0019 -3.2514

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