GENERAL INFO

Title: 000247254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151080
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: -1629.80799105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 1.0145 -0.3609 2.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3115 -130.7561 -126.9531 20.1077 4.6433 12.6411

JOB |

Energies

Energy Value Units
SCF Done: -1629.80799930 Eh
Zero-point correction 0.278411 Eh
Thermal correction to Energy 0.297750 Eh
Thermal correction to Enthalpy 0.298695 Eh
Thermal correction to Gibbs Free Energy 0.226361 Eh
Sum of electronic and zero-point Energies -1629.529588 Eh
Sum of electronic and thermal Energies -1629.510249 Eh
Sum of electronic and thermal Enthalpies -1629.509305 Eh
Sum of electronic and thermal Free Energies -1629.581638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7837 0.3869 0.0786 2.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5258 -135.2868 -112.6229 15.1325 14.5900 5.4447

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