GENERAL INFO

Title: 000228947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Cl6O2
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: -3331.06368399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8300 0.0007 -0.6380 1.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -167.9575 -144.9558 0.0070 -3.3491 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -3331.06371176 Eh
Zero-point correction 0.121679 Eh
Thermal correction to Energy 0.139619 Eh
Thermal correction to Enthalpy 0.140563 Eh
Thermal correction to Gibbs Free Energy 0.074881 Eh
Sum of electronic and zero-point Energies -3330.942033 Eh
Sum of electronic and thermal Energies -3330.924093 Eh
Sum of electronic and thermal Enthalpies -3330.923149 Eh
Sum of electronic and thermal Free Energies -3330.988831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9364 0.0004 0.0869 1.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4191 -167.9580 -146.9801 0.0050 2.9574 0.0008

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