GENERAL INFO

Title: 000241196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2O2
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: -1340.20584307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0257 -3.4267 0.4951 4.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6855 -81.2418 -75.7093 8.9581 -1.5810 -0.9632

JOB |

Energies

Energy Value Units
SCF Done: -1340.20576855 Eh
Zero-point correction 0.115614 Eh
Thermal correction to Energy 0.125959 Eh
Thermal correction to Enthalpy 0.126903 Eh
Thermal correction to Gibbs Free Energy 0.079065 Eh
Sum of electronic and zero-point Energies -1340.090154 Eh
Sum of electronic and thermal Energies -1340.079809 Eh
Sum of electronic and thermal Enthalpies -1340.078865 Eh
Sum of electronic and thermal Free Energies -1340.126704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 -3.8771 0.9796 4.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0024 -72.0860 -75.7332 7.0657 -3.0195 -1.4092

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