GENERAL INFO

Title: 000047366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 5 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: -2838.23059369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2371 0.0238 1.2519 3.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9373 -141.4672 -141.9021 -0.0113 -1.9805 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -2838.23050924 Eh
Zero-point correction 0.202044 Eh
Thermal correction to Energy 0.220205 Eh
Thermal correction to Enthalpy 0.221149 Eh
Thermal correction to Gibbs Free Energy 0.153486 Eh
Sum of electronic and zero-point Energies -2838.028466 Eh
Sum of electronic and thermal Energies -2838.010304 Eh
Sum of electronic and thermal Enthalpies -2838.009360 Eh
Sum of electronic and thermal Free Energies -2838.077023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 0.2771 1.3437 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8061 -142.0800 -141.1626 -0.4926 -2.7886 -0.6260

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