GENERAL INFO

Title: 000018749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 O 3
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: -1414.17773007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1025 0.1915 -0.0001 0.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5616 -84.8333 -83.2854 13.3819 -0.0019 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1414.17774164 Eh
Zero-point correction 0.096852 Eh
Thermal correction to Energy 0.107839 Eh
Thermal correction to Enthalpy 0.108783 Eh
Thermal correction to Gibbs Free Energy 0.059032 Eh
Sum of electronic and zero-point Energies -1414.080890 Eh
Sum of electronic and thermal Energies -1414.069903 Eh
Sum of electronic and thermal Enthalpies -1414.068959 Eh
Sum of electronic and thermal Free Energies -1414.118709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.1975 0.0000 0.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9313 -86.3932 -83.2854 -12.7244 0.0019 -0.0005

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