GENERAL INFO

Title: 000181904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105870
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: -2834.66169238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4352 -0.6220 -0.9371 3.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6158 -140.7440 -130.9183 -0.4932 -2.4629 -2.3867

JOB |

Energies

Energy Value Units
SCF Done: -2834.66171282 Eh
Zero-point correction 0.133600 Eh
Thermal correction to Energy 0.150384 Eh
Thermal correction to Enthalpy 0.151328 Eh
Thermal correction to Gibbs Free Energy 0.087030 Eh
Sum of electronic and zero-point Energies -2834.528113 Eh
Sum of electronic and thermal Energies -2834.511329 Eh
Sum of electronic and thermal Enthalpies -2834.510385 Eh
Sum of electronic and thermal Free Energies -2834.574683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3903 -0.1712 1.2413 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1763 -136.5786 -134.6601 -0.7405 2.5731 -5.6729

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