GENERAL INFO

Title: 000092600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59875
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: -1527.38333429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7223 -1.8834 -1.5732 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1836 -86.6695 -96.1288 4.5561 6.6948 -4.2907

JOB |

Energies

Energy Value Units
SCF Done: -1527.38332272 Eh
Zero-point correction 0.106017 Eh
Thermal correction to Energy 0.118968 Eh
Thermal correction to Enthalpy 0.119912 Eh
Thermal correction to Gibbs Free Energy 0.064881 Eh
Sum of electronic and zero-point Energies -1527.277305 Eh
Sum of electronic and thermal Energies -1527.264355 Eh
Sum of electronic and thermal Enthalpies -1527.263410 Eh
Sum of electronic and thermal Free Energies -1527.318442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 1.9657 1.4097 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5010 -87.3657 -96.3069 -5.8099 -6.8260 -5.2695

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