GENERAL INFO

Title: 000238973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl4NO2
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: -2470.08127787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4615 1.5326 0.0182 1.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2319 -132.9446 -134.0630 0.1290 -0.0581 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -2470.08128708 Eh
Zero-point correction 0.200964 Eh
Thermal correction to Energy 0.220092 Eh
Thermal correction to Enthalpy 0.221036 Eh
Thermal correction to Gibbs Free Energy 0.151082 Eh
Sum of electronic and zero-point Energies -2469.880323 Eh
Sum of electronic and thermal Energies -2469.861195 Eh
Sum of electronic and thermal Enthalpies -2469.860251 Eh
Sum of electronic and thermal Free Energies -2469.930205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4866 1.5249 -0.0002 1.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6470 -131.9568 -134.0629 -0.5177 -0.0633 0.0369

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