GENERAL INFO

Title: 000182325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1378.26429791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1458 0.9346 0.3667 1.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7668 -83.9186 -84.4669 -11.2355 -3.7883 -0.6525

JOB |

Energies

Energy Value Units
SCF Done: -1378.26423803 Eh
Zero-point correction 0.119390 Eh
Thermal correction to Energy 0.130379 Eh
Thermal correction to Enthalpy 0.131324 Eh
Thermal correction to Gibbs Free Energy 0.080450 Eh
Sum of electronic and zero-point Energies -1378.144848 Eh
Sum of electronic and thermal Energies -1378.133859 Eh
Sum of electronic and thermal Enthalpies -1378.132914 Eh
Sum of electronic and thermal Free Energies -1378.183788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3564 0.6936 0.0133 1.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0916 -77.7807 -83.9967 12.3811 -0.0539 0.0271

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