GENERAL INFO

Title: 000156913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 O 2
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: -2909.77675206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5297 -0.0016 -1.1488 1.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2162 -146.3105 -137.7881 0.0088 6.0412 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -2909.77674977 Eh
Zero-point correction 0.136836 Eh
Thermal correction to Energy 0.154887 Eh
Thermal correction to Enthalpy 0.155832 Eh
Thermal correction to Gibbs Free Energy 0.085900 Eh
Sum of electronic and zero-point Energies -2909.639914 Eh
Sum of electronic and thermal Energies -2909.621862 Eh
Sum of electronic and thermal Enthalpies -2909.620918 Eh
Sum of electronic and thermal Free Energies -2909.690850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5192 0.0001 1.1536 1.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7772 -146.3105 -137.7891 -0.0014 -6.8203 0.0004

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