GENERAL INFO

Title: 000225731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl6O3
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: -3177.88838602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2784 -3.0511 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6251 -118.3265 -117.8765 0.0005 0.0000 -3.1447

JOB |

Energies

Energy Value Units
SCF Done: -3177.88841098 Eh
Zero-point correction 0.091547 Eh
Thermal correction to Energy 0.106689 Eh
Thermal correction to Enthalpy 0.107633 Eh
Thermal correction to Gibbs Free Energy 0.046748 Eh
Sum of electronic and zero-point Energies -3177.796864 Eh
Sum of electronic and thermal Energies -3177.781722 Eh
Sum of electronic and thermal Enthalpies -3177.780778 Eh
Sum of electronic and thermal Free Energies -3177.841663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1454 -3.1458 3.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6239 -117.5427 -117.3108 0.0000 0.0000 -3.9871

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