GENERAL INFO

Title: 000245799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl4O4
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: -2642.35480615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1085 0.4882 -3.8138 4.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9807 -146.0845 -149.0997 -1.8832 -9.7421 -1.8502

JOB |

Energies

Energy Value Units
SCF Done: -2642.35472954 Eh
Zero-point correction 0.225030 Eh
Thermal correction to Energy 0.248270 Eh
Thermal correction to Enthalpy 0.249214 Eh
Thermal correction to Gibbs Free Energy 0.168610 Eh
Sum of electronic and zero-point Energies -2642.129700 Eh
Sum of electronic and thermal Energies -2642.106460 Eh
Sum of electronic and thermal Enthalpies -2642.105516 Eh
Sum of electronic and thermal Free Energies -2642.186120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7697 1.9332 2.7976 4.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3507 -145.6314 -152.0418 -3.3652 -9.4827 -1.3795

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