GENERAL INFO

Title: 000050099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52242522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4483 1.3949 -1.5143 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6013 -135.2035 -128.4260 7.5569 0.0219 -0.2018

JOB |

Energies

Energy Value Units
SCF Done: -2759.52237734 Eh
Zero-point correction 0.129425 Eh
Thermal correction to Energy 0.145252 Eh
Thermal correction to Enthalpy 0.146196 Eh
Thermal correction to Gibbs Free Energy 0.082909 Eh
Sum of electronic and zero-point Energies -2759.392952 Eh
Sum of electronic and thermal Energies -2759.377125 Eh
Sum of electronic and thermal Enthalpies -2759.376181 Eh
Sum of electronic and thermal Free Energies -2759.439468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3360 1.4865 -1.5299 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7796 -133.6230 -128.0550 8.2514 -0.2518 -0.4805

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