GENERAL INFO

Title: 000284890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Cl8O4
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: -4208.63899407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0007 0.6543 0.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0341 -167.1541 -152.8739 -2.5379 0.0034 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -4208.63904928 Eh
Zero-point correction 0.055805 Eh
Thermal correction to Energy 0.075459 Eh
Thermal correction to Enthalpy 0.076404 Eh
Thermal correction to Gibbs Free Energy 0.005271 Eh
Sum of electronic and zero-point Energies -4208.583244 Eh
Sum of electronic and thermal Energies -4208.563590 Eh
Sum of electronic and thermal Enthalpies -4208.562646 Eh
Sum of electronic and thermal Free Energies -4208.633778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.6543 -0.0003 0.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7994 -152.8799 -167.3882 0.0012 1.9458 -0.0058

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