GENERAL INFO

Title: 000254022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157823
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: -1629.78925289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1754 -0.1727 0.0073 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -120.1838 -121.0442 4.4727 2.9070 1.0991

JOB |

Energies

Energy Value Units
SCF Done: -1629.78920450 Eh
Zero-point correction 0.277872 Eh
Thermal correction to Energy 0.297309 Eh
Thermal correction to Enthalpy 0.298253 Eh
Thermal correction to Gibbs Free Energy 0.227091 Eh
Sum of electronic and zero-point Energies -1629.511332 Eh
Sum of electronic and thermal Energies -1629.491896 Eh
Sum of electronic and thermal Enthalpies -1629.490951 Eh
Sum of electronic and thermal Free Energies -1629.562113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0814 0.6566 0.0056 2.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9446 -121.9347 -120.2357 7.9819 -0.0580 1.5785

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