GENERAL INFO

Title: 000225734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl4O2
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: -2374.31869587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3011 -0.0002 0.0002 2.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8096 -130.2875 -123.3865 0.0014 -0.0012 1.4871

JOB |

Energies

Energy Value Units
SCF Done: -2374.31865761 Eh
Zero-point correction 0.136943 Eh
Thermal correction to Energy 0.151873 Eh
Thermal correction to Enthalpy 0.152818 Eh
Thermal correction to Gibbs Free Energy 0.092862 Eh
Sum of electronic and zero-point Energies -2374.181714 Eh
Sum of electronic and thermal Energies -2374.166784 Eh
Sum of electronic and thermal Enthalpies -2374.165840 Eh
Sum of electronic and thermal Free Energies -2374.225795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 0.0000 -0.0001 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6018 -130.5448 -123.1305 0.0003 -0.0004 0.6138

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