GENERAL INFO

Title: 000283722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl4N
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: -2392.31078721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 2.4873 -0.0060 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5460 -131.5141 -132.8096 -0.6909 0.0016 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2392.31080893 Eh
Zero-point correction 0.140031 Eh
Thermal correction to Energy 0.154992 Eh
Thermal correction to Enthalpy 0.155936 Eh
Thermal correction to Gibbs Free Energy 0.095875 Eh
Sum of electronic and zero-point Energies -2392.170778 Eh
Sum of electronic and thermal Energies -2392.155817 Eh
Sum of electronic and thermal Enthalpies -2392.154873 Eh
Sum of electronic and thermal Free Energies -2392.214934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -2.4846 0.0003 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6043 -131.5195 -132.8100 -0.4807 0.0008 -0.0001

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