GENERAL INFO

Title: 000254931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156950
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: -1629.81296302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6235 -1.2978 0.4390 4.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1538 -138.2864 -118.5924 7.6889 -9.9016 6.9829

JOB |

Energies

Energy Value Units
SCF Done: -1629.81293386 Eh
Zero-point correction 0.278240 Eh
Thermal correction to Energy 0.297762 Eh
Thermal correction to Enthalpy 0.298706 Eh
Thermal correction to Gibbs Free Energy 0.226343 Eh
Sum of electronic and zero-point Energies -1629.534694 Eh
Sum of electronic and thermal Energies -1629.515172 Eh
Sum of electronic and thermal Enthalpies -1629.514228 Eh
Sum of electronic and thermal Free Energies -1629.586591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6358 1.3038 -0.2383 4.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7265 -140.5216 -117.0172 -10.1021 8.8133 4.1013

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