GENERAL INFO

Title: 000251202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl4O4
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: -2603.11019334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6842 1.0692 -2.5026 4.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2178 -135.1792 -150.5522 -0.3129 5.9605 2.4675

JOB |

Energies

Energy Value Units
SCF Done: -2603.11024338 Eh
Zero-point correction 0.197374 Eh
Thermal correction to Energy 0.219138 Eh
Thermal correction to Enthalpy 0.220083 Eh
Thermal correction to Gibbs Free Energy 0.143214 Eh
Sum of electronic and zero-point Energies -2602.912870 Eh
Sum of electronic and thermal Energies -2602.891105 Eh
Sum of electronic and thermal Enthalpies -2602.890161 Eh
Sum of electronic and thermal Free Energies -2602.967030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4477 1.2322 -2.7514 4.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1255 -136.0687 -149.9402 -1.4934 8.1308 4.6803

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