GENERAL INFO

Title: 000066604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1450.01827021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7917 -1.2133 0.0017 3.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5500 -91.7707 -79.9214 9.3396 -0.0024 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1450.01819805 Eh
Zero-point correction 0.071877 Eh
Thermal correction to Energy 0.082734 Eh
Thermal correction to Enthalpy 0.083679 Eh
Thermal correction to Gibbs Free Energy 0.034417 Eh
Sum of electronic and zero-point Energies -1449.946321 Eh
Sum of electronic and thermal Energies -1449.935464 Eh
Sum of electronic and thermal Enthalpies -1449.934519 Eh
Sum of electronic and thermal Free Energies -1449.983781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9397 0.7906 0.0017 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5887 -88.8209 -79.9207 10.7627 0.0017 0.0030

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