GENERAL INFO

Title: 000237883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5Cl4O2
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: -2180.41747813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9061 -2.2115 -0.0002 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4227 -94.5396 -87.7846 5.6226 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2180.41752557 Eh
Zero-point correction 0.038890 Eh
Thermal correction to Energy 0.049431 Eh
Thermal correction to Enthalpy 0.050375 Eh
Thermal correction to Gibbs Free Energy 0.000841 Eh
Sum of electronic and zero-point Energies -2180.378635 Eh
Sum of electronic and thermal Energies -2180.368095 Eh
Sum of electronic and thermal Enthalpies -2180.367151 Eh
Sum of electronic and thermal Free Energies -2180.416684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2655 2.6309 0.0002 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0289 -98.9025 -87.7848 -4.7264 -0.0003 -0.0007

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