GENERAL INFO

Title: 000081630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1528.48278038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0021 -0.0002 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0934 -108.3385 -93.1062 6.1411 4.4639 -5.2601

JOB |

Energies

Energy Value Units
SCF Done: -1528.48278108 Eh
Zero-point correction 0.126490 Eh
Thermal correction to Energy 0.141036 Eh
Thermal correction to Enthalpy 0.141980 Eh
Thermal correction to Gibbs Free Energy 0.083321 Eh
Sum of electronic and zero-point Energies -1528.356291 Eh
Sum of electronic and thermal Energies -1528.341745 Eh
Sum of electronic and thermal Enthalpies -1528.340801 Eh
Sum of electronic and thermal Free Energies -1528.399460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.0010 0.0005 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9278 -103.8680 -91.7424 -15.5639 -0.0311 -0.0003

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