GENERAL INFO

Title: 000032819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1300.95459383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7596 0.1626 0.0001 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9203 -62.1543 -73.7033 -5.1405 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1300.95459411 Eh
Zero-point correction 0.086867 Eh
Thermal correction to Energy 0.096151 Eh
Thermal correction to Enthalpy 0.097095 Eh
Thermal correction to Gibbs Free Energy 0.051982 Eh
Sum of electronic and zero-point Energies -1300.867727 Eh
Sum of electronic and thermal Energies -1300.858443 Eh
Sum of electronic and thermal Enthalpies -1300.857499 Eh
Sum of electronic and thermal Free Energies -1300.902612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7592 -0.1697 0.0001 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0086 -62.1960 -73.7033 -5.2977 -0.0003 0.0003

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