GENERAL INFO

Title: 000076189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47447
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: -1378.26039360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1629 4.1056 0.7461 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2017 -81.9886 -84.7583 -0.9802 2.3004 -2.0135

JOB |

Energies

Energy Value Units
SCF Done: -1378.26038467 Eh
Zero-point correction 0.120296 Eh
Thermal correction to Energy 0.131959 Eh
Thermal correction to Enthalpy 0.132903 Eh
Thermal correction to Gibbs Free Energy 0.080824 Eh
Sum of electronic and zero-point Energies -1378.140089 Eh
Sum of electronic and thermal Energies -1378.128426 Eh
Sum of electronic and thermal Enthalpies -1378.127482 Eh
Sum of electronic and thermal Free Energies -1378.179561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8118 3.9159 -0.3902 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2355 -79.2241 -84.6816 0.5940 1.4289 2.3950

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