GENERAL INFO

Title: 000238871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO2
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: -1629.81082511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 1.7532 -1.6158 2.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7149 -119.4211 -141.3233 6.9144 -1.1713 -0.9071

JOB |

Energies

Energy Value Units
SCF Done: -1629.81074127 Eh
Zero-point correction 0.278817 Eh
Thermal correction to Energy 0.297851 Eh
Thermal correction to Enthalpy 0.298795 Eh
Thermal correction to Gibbs Free Energy 0.227050 Eh
Sum of electronic and zero-point Energies -1629.531924 Eh
Sum of electronic and thermal Energies -1629.512891 Eh
Sum of electronic and thermal Enthalpies -1629.511947 Eh
Sum of electronic and thermal Free Energies -1629.583691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 2.4363 -0.7426 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8617 -124.6374 -126.8214 -1.1545 10.2958 10.6764

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