GENERAL INFO

Title: 000125430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76787
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: -2834.66949958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7325 1.4794 -0.4270 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9145 -136.7180 -139.9583 8.6152 -2.4060 -0.1714

JOB |

Energies

Energy Value Units
SCF Done: -2834.66950169 Eh
Zero-point correction 0.133568 Eh
Thermal correction to Energy 0.150379 Eh
Thermal correction to Enthalpy 0.151323 Eh
Thermal correction to Gibbs Free Energy 0.086802 Eh
Sum of electronic and zero-point Energies -2834.535934 Eh
Sum of electronic and thermal Energies -2834.519122 Eh
Sum of electronic and thermal Enthalpies -2834.518178 Eh
Sum of electronic and thermal Free Energies -2834.582700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7406 -1.4706 -0.4247 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9338 -136.8204 -139.9663 9.0419 2.5263 0.1430

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