GENERAL INFO

Title: 000157229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95126
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: -2909.77634479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 0.0001 0.3260 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2886 -146.9507 -134.1889 -0.0049 -6.6383 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -2909.77634330 Eh
Zero-point correction 0.136657 Eh
Thermal correction to Energy 0.154721 Eh
Thermal correction to Enthalpy 0.155666 Eh
Thermal correction to Gibbs Free Energy 0.087163 Eh
Sum of electronic and zero-point Energies -2909.639686 Eh
Sum of electronic and thermal Energies -2909.621622 Eh
Sum of electronic and thermal Enthalpies -2909.620678 Eh
Sum of electronic and thermal Free Energies -2909.689180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8015 0.0001 -0.3163 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0712 -146.9509 -134.3768 -0.0004 6.9355 -0.0001

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