GENERAL INFO

Title: 000086397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53619
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: -2834.64829229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6323 0.1965 0.4350 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0868 -138.4479 -145.5805 -7.2009 -4.8854 1.8888

JOB |

Energies

Energy Value Units
SCF Done: -2834.64829988 Eh
Zero-point correction 0.133024 Eh
Thermal correction to Energy 0.149896 Eh
Thermal correction to Enthalpy 0.150841 Eh
Thermal correction to Gibbs Free Energy 0.084599 Eh
Sum of electronic and zero-point Energies -2834.515276 Eh
Sum of electronic and thermal Energies -2834.498404 Eh
Sum of electronic and thermal Enthalpies -2834.497459 Eh
Sum of electronic and thermal Free Energies -2834.563701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6206 -0.4939 0.1488 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1727 -145.3510 -138.8702 5.4000 -6.9784 -1.7463

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