GENERAL INFO

Title: 000258558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl4N2O2
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: -2562.19985876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.7377 0.0008 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6210 -133.8260 -143.8719 -0.0019 -13.8622 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2562.19985919 Eh
Zero-point correction 0.204501 Eh
Thermal correction to Energy 0.223535 Eh
Thermal correction to Enthalpy 0.224480 Eh
Thermal correction to Gibbs Free Energy 0.152014 Eh
Sum of electronic and zero-point Energies -2561.995359 Eh
Sum of electronic and thermal Energies -2561.976324 Eh
Sum of electronic and thermal Enthalpies -2561.975380 Eh
Sum of electronic and thermal Free Energies -2562.047845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.7377 -0.0001 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1995 -135.6547 -144.2934 -0.0006 -14.3744 -0.0009

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