GENERAL INFO

Title: 000061034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 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: -1303.37113889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5264 -78.2682 -69.5314 5.9911 -0.1929 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1303.37112202 Eh
Zero-point correction 0.130278 Eh
Thermal correction to Energy 0.142139 Eh
Thermal correction to Enthalpy 0.143084 Eh
Thermal correction to Gibbs Free Energy 0.088739 Eh
Sum of electronic and zero-point Energies -1303.240844 Eh
Sum of electronic and thermal Energies -1303.228983 Eh
Sum of electronic and thermal Enthalpies -1303.228039 Eh
Sum of electronic and thermal Free Energies -1303.282383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1826 -79.6162 -69.5258 8.8011 0.0004 0.0008

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