GENERAL INFO

Title: 000230127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl4NO2
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: -2509.30189045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1411 0.5096 -1.2905 3.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2298 -146.4075 -142.0236 -10.4542 -1.5333 1.3974

JOB |

Energies

Energy Value Units
SCF Done: -2509.30184908 Eh
Zero-point correction 0.230804 Eh
Thermal correction to Energy 0.251345 Eh
Thermal correction to Enthalpy 0.252289 Eh
Thermal correction to Gibbs Free Energy 0.176442 Eh
Sum of electronic and zero-point Energies -2509.071045 Eh
Sum of electronic and thermal Energies -2509.050504 Eh
Sum of electronic and thermal Enthalpies -2509.049560 Eh
Sum of electronic and thermal Free Energies -2509.125407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0543 -0.8868 -1.2933 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5236 -144.1508 -141.7320 -7.9588 0.8344 -1.5970

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