GENERAL INFO

Title: 000283634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO2
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: -1590.53466557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9993 4.3467 -0.4866 5.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5764 -124.9668 -114.9911 -16.4526 -1.0379 -0.2511

JOB |

Energies

Energy Value Units
SCF Done: -1590.53468035 Eh
Zero-point correction 0.250133 Eh
Thermal correction to Energy 0.268216 Eh
Thermal correction to Enthalpy 0.269161 Eh
Thermal correction to Gibbs Free Energy 0.201190 Eh
Sum of electronic and zero-point Energies -1590.284548 Eh
Sum of electronic and thermal Energies -1590.266464 Eh
Sum of electronic and thermal Enthalpies -1590.265520 Eh
Sum of electronic and thermal Free Energies -1590.333490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5971 4.5941 1.0377 5.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8330 -128.5465 -114.7707 19.9302 0.9974 -0.5579

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