GENERAL INFO

Title: 000012442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 4 O 4
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: -2446.11233065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 -0.0001 0.0000 0.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9965 -108.6566 -121.9416 0.0007 -0.0019 4.8402

JOB |

Energies

Energy Value Units
SCF Done: -2446.11233420 Eh
Zero-point correction 0.086138 Eh
Thermal correction to Energy 0.101878 Eh
Thermal correction to Enthalpy 0.102822 Eh
Thermal correction to Gibbs Free Energy 0.040472 Eh
Sum of electronic and zero-point Energies -2446.026196 Eh
Sum of electronic and thermal Energies -2446.010456 Eh
Sum of electronic and thermal Enthalpies -2446.009512 Eh
Sum of electronic and thermal Free Energies -2446.071863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4827 0.0001 0.0000 0.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5698 -107.8153 -122.7825 0.0022 -0.0007 3.3987

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