GENERAL INFO

Title: 000259462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160221
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: -1629.76842295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6302 -0.2663 -0.4406 3.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1206 -119.8625 -129.1642 7.8730 6.7396 -3.9340

JOB |

Energies

Energy Value Units
SCF Done: -1629.76842068 Eh
Zero-point correction 0.279153 Eh
Thermal correction to Energy 0.297190 Eh
Thermal correction to Enthalpy 0.298134 Eh
Thermal correction to Gibbs Free Energy 0.229959 Eh
Sum of electronic and zero-point Energies -1629.489268 Eh
Sum of electronic and thermal Energies -1629.471231 Eh
Sum of electronic and thermal Enthalpies -1629.470287 Eh
Sum of electronic and thermal Free Energies -1629.538461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3993 0.6105 1.2313 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1305 -125.4099 -121.5749 -11.4806 -3.4762 -2.8316

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