GENERAL INFO

Title: 000070139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 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: -2147.92724132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9741 0.0004 0.0755 1.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3613 -92.3150 -98.2339 0.0002 -0.0706 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2147.92724132 Eh
Zero-point correction 0.114643 Eh
Thermal correction to Energy 0.126028 Eh
Thermal correction to Enthalpy 0.126972 Eh
Thermal correction to Gibbs Free Energy 0.076047 Eh
Sum of electronic and zero-point Energies -2147.812598 Eh
Sum of electronic and thermal Energies -2147.801214 Eh
Sum of electronic and thermal Enthalpies -2147.800270 Eh
Sum of electronic and thermal Free Energies -2147.851195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9741 0.0009 0.0755 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5558 -92.3150 -98.2348 0.0020 -0.0746 -0.0003

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