GENERAL INFO

Title: 000206672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N2O3
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: -1718.57853845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1993 -3.5813 -3.4737 5.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8431 -130.7528 -118.3051 -3.1861 -8.3057 5.6302

JOB |

Energies

Energy Value Units
SCF Done: -1718.57855844 Eh
Zero-point correction 0.225713 Eh
Thermal correction to Energy 0.243809 Eh
Thermal correction to Enthalpy 0.244753 Eh
Thermal correction to Gibbs Free Energy 0.177203 Eh
Sum of electronic and zero-point Energies -1718.352845 Eh
Sum of electronic and thermal Energies -1718.334749 Eh
Sum of electronic and thermal Enthalpies -1718.333805 Eh
Sum of electronic and thermal Free Energies -1718.401356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 4.2010 2.5822 5.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2848 -127.9808 -121.0542 8.3165 7.6369 7.5116

Report data Creative Commons License
This HTML file Creative Commons License