GENERAL INFO

Title: 000237129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O2
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: -1378.27518977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4689 1.4044 -0.0236 2.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1732 -84.8125 -83.9705 7.3023 -0.2576 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -1378.27519141 Eh
Zero-point correction 0.120703 Eh
Thermal correction to Energy 0.131643 Eh
Thermal correction to Enthalpy 0.132587 Eh
Thermal correction to Gibbs Free Energy 0.082293 Eh
Sum of electronic and zero-point Energies -1378.154489 Eh
Sum of electronic and thermal Energies -1378.143549 Eh
Sum of electronic and thermal Enthalpies -1378.142604 Eh
Sum of electronic and thermal Free Energies -1378.192899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5070 -1.3352 0.0033 2.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8748 -85.3073 -83.9702 -7.7156 0.0062 0.0034

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