GENERAL INFO

Title: 000224201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl4O2
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: -2455.19022242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -3.0406 -0.0089 3.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4357 -134.6625 -131.6365 0.0604 -13.2677 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2455.19014293 Eh
Zero-point correction 0.236630 Eh
Thermal correction to Energy 0.256808 Eh
Thermal correction to Enthalpy 0.257752 Eh
Thermal correction to Gibbs Free Energy 0.181354 Eh
Sum of electronic and zero-point Energies -2454.953513 Eh
Sum of electronic and thermal Energies -2454.933335 Eh
Sum of electronic and thermal Enthalpies -2454.932391 Eh
Sum of electronic and thermal Free Energies -2455.008789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0016 -3.0403 3.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4549 -129.6225 -134.4258 9.9828 0.0068 0.0012

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