GENERAL INFO

Title: 000091720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58893
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: -2759.51749898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 -1.0298 -0.0002 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8317 -134.5787 -124.2831 3.9185 0.0013 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2759.51748628 Eh
Zero-point correction 0.129365 Eh
Thermal correction to Energy 0.144306 Eh
Thermal correction to Enthalpy 0.145250 Eh
Thermal correction to Gibbs Free Energy 0.085031 Eh
Sum of electronic and zero-point Energies -2759.388121 Eh
Sum of electronic and thermal Energies -2759.373180 Eh
Sum of electronic and thermal Enthalpies -2759.372236 Eh
Sum of electronic and thermal Free Energies -2759.432455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 1.0456 0.0002 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2859 -134.1540 -124.2834 -3.4622 -0.0015 -0.0060

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