GENERAL INFO

Title: 000220318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl5O2
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: -2836.04693694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 -1.1301 0.9767 1.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5946 -140.0587 -135.1828 3.1599 3.6084 1.5794

JOB |

Energies

Energy Value Units
SCF Done: -2836.04693518 Eh
Zero-point correction 0.170169 Eh
Thermal correction to Energy 0.189073 Eh
Thermal correction to Enthalpy 0.190017 Eh
Thermal correction to Gibbs Free Energy 0.116504 Eh
Sum of electronic and zero-point Energies -2835.876766 Eh
Sum of electronic and thermal Energies -2835.857862 Eh
Sum of electronic and thermal Enthalpies -2835.856918 Eh
Sum of electronic and thermal Free Energies -2835.930431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 1.4161 -0.4571 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1777 -140.0729 -134.3156 -1.2798 -4.1117 -0.6222

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