GENERAL INFO

Title: 000227060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl4O
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: -2224.22556135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0709 0.5109 -0.6141 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5472 -110.4936 -98.8705 -1.6558 6.7491 1.2068

JOB |

Energies

Energy Value Units
SCF Done: -2224.22551255 Eh
Zero-point correction 0.143690 Eh
Thermal correction to Energy 0.157067 Eh
Thermal correction to Enthalpy 0.158011 Eh
Thermal correction to Gibbs Free Energy 0.102824 Eh
Sum of electronic and zero-point Energies -2224.081823 Eh
Sum of electronic and thermal Energies -2224.068445 Eh
Sum of electronic and thermal Enthalpies -2224.067501 Eh
Sum of electronic and thermal Free Energies -2224.122688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5910 -0.8978 1.2615 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0229 -107.7140 -97.3535 1.2105 -6.4112 2.0773

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