GENERAL INFO

Title: 000095160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4 O 1
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: -2223.04376020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0624 0.0017 1.7110 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8557 -108.7643 -103.8063 0.0513 4.0817 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -2223.04376509 Eh
Zero-point correction 0.118867 Eh
Thermal correction to Energy 0.132811 Eh
Thermal correction to Enthalpy 0.133755 Eh
Thermal correction to Gibbs Free Energy 0.075600 Eh
Sum of electronic and zero-point Energies -2222.924898 Eh
Sum of electronic and thermal Energies -2222.910954 Eh
Sum of electronic and thermal Enthalpies -2222.910010 Eh
Sum of electronic and thermal Free Energies -2222.968165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 -0.0388 1.7172 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5698 -108.7386 -103.7932 0.6352 -4.4250 -0.1766

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