GENERAL INFO

Title: 000097470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1302.14681434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4326 -4.0050 0.5328 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0520 -71.2166 -71.4398 0.6740 2.5597 1.2824

JOB |

Energies

Energy Value Units
SCF Done: -1302.14683343 Eh
Zero-point correction 0.108730 Eh
Thermal correction to Energy 0.119184 Eh
Thermal correction to Enthalpy 0.120128 Eh
Thermal correction to Gibbs Free Energy 0.069731 Eh
Sum of electronic and zero-point Energies -1302.038104 Eh
Sum of electronic and thermal Energies -1302.027650 Eh
Sum of electronic and thermal Enthalpies -1302.026705 Eh
Sum of electronic and thermal Free Energies -1302.077102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 4.0564 -0.1316 4.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1797 -69.9211 -71.8922 1.3371 -4.0356 2.0973

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