GENERAL INFO

Title: 000176409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1340.19793157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 0.1220 0.6144 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0815 -79.3480 -75.7837 11.2555 0.0544 0.6233

JOB |

Energies

Energy Value Units
SCF Done: -1340.19791586 Eh
Zero-point correction 0.114687 Eh
Thermal correction to Energy 0.125545 Eh
Thermal correction to Enthalpy 0.126489 Eh
Thermal correction to Gibbs Free Energy 0.077066 Eh
Sum of electronic and zero-point Energies -1340.083229 Eh
Sum of electronic and thermal Energies -1340.072371 Eh
Sum of electronic and thermal Enthalpies -1340.071427 Eh
Sum of electronic and thermal Free Energies -1340.120850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9946 -0.0861 0.5994 1.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9511 -72.6535 -76.0277 8.0777 -2.3069 0.3025

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