GENERAL INFO

Title: 000105101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2375.28034396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0553 -0.9867 -1.6037 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8986 -129.7684 -117.7829 -1.2841 -10.2504 0.2871

JOB |

Energies

Energy Value Units
SCF Done: -2375.28034963 Eh
Zero-point correction 0.142590 Eh
Thermal correction to Energy 0.157444 Eh
Thermal correction to Enthalpy 0.158389 Eh
Thermal correction to Gibbs Free Energy 0.098978 Eh
Sum of electronic and zero-point Energies -2375.137760 Eh
Sum of electronic and thermal Energies -2375.122905 Eh
Sum of electronic and thermal Enthalpies -2375.121961 Eh
Sum of electronic and thermal Free Energies -2375.181372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 -1.0669 -1.5881 3.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8017 -129.4055 -117.9126 -2.5613 -11.3148 0.7549

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