GENERAL INFO

Title: 000014537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 4 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: -2219.69576317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7677 2.4491 0.0000 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8869 -91.6009 -96.7372 -6.6523 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2219.69576728 Eh
Zero-point correction 0.067893 Eh
Thermal correction to Energy 0.079758 Eh
Thermal correction to Enthalpy 0.080702 Eh
Thermal correction to Gibbs Free Energy 0.029020 Eh
Sum of electronic and zero-point Energies -2219.627875 Eh
Sum of electronic and thermal Energies -2219.616009 Eh
Sum of electronic and thermal Enthalpies -2219.615065 Eh
Sum of electronic and thermal Free Energies -2219.666747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7990 2.4131 0.0000 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7544 -90.0228 -96.7372 -7.7037 -0.0003 0.0001

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