GENERAL INFO

Title: 000247136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl5O2
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: -2757.54553253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 1.4168 1.0776 1.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2642 -122.2211 -118.8209 -8.0762 -2.7511 2.4363

JOB |

Energies

Energy Value Units
SCF Done: -2757.54557386 Eh
Zero-point correction 0.114034 Eh
Thermal correction to Energy 0.130022 Eh
Thermal correction to Enthalpy 0.130967 Eh
Thermal correction to Gibbs Free Energy 0.067981 Eh
Sum of electronic and zero-point Energies -2757.431540 Eh
Sum of electronic and thermal Energies -2757.415551 Eh
Sum of electronic and thermal Enthalpies -2757.414607 Eh
Sum of electronic and thermal Free Energies -2757.477593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1845 1.5030 0.9445 1.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9886 -121.0476 -119.2838 -8.5070 -2.2316 2.8275

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