GENERAL INFO

Title: 000187105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 O 1
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: -2834.65194450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9909 0.2189 0.0004 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4378 -141.5455 -136.6705 0.1757 0.0005 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2834.65194587 Eh
Zero-point correction 0.132728 Eh
Thermal correction to Energy 0.149641 Eh
Thermal correction to Enthalpy 0.150585 Eh
Thermal correction to Gibbs Free Energy 0.084299 Eh
Sum of electronic and zero-point Energies -2834.519218 Eh
Sum of electronic and thermal Energies -2834.502305 Eh
Sum of electronic and thermal Enthalpies -2834.501361 Eh
Sum of electronic and thermal Free Energies -2834.567647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9906 0.2217 -0.0004 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3826 -141.5858 -136.6705 0.3472 -0.0006 0.0118

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