GENERAL INFO

Title: 000184657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -2484.13967082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6631 0.0813 0.0020 1.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7175 -132.9093 -122.5381 0.5796 -0.1383 3.4645

JOB |

Energies

Energy Value Units
SCF Done: -2484.13969709 Eh
Zero-point correction 0.091726 Eh
Thermal correction to Energy 0.107671 Eh
Thermal correction to Enthalpy 0.108615 Eh
Thermal correction to Gibbs Free Energy 0.046649 Eh
Sum of electronic and zero-point Energies -2484.047971 Eh
Sum of electronic and thermal Energies -2484.032026 Eh
Sum of electronic and thermal Enthalpies -2484.031082 Eh
Sum of electronic and thermal Free Energies -2484.093048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 -0.0006 0.0046 1.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5110 -132.6105 -122.8577 0.0049 -0.0206 3.9042

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