GENERAL INFO

Title: 000185964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2NO4
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: -1699.19757737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0895 -1.3494 -0.4811 5.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0531 -110.7871 -115.9241 1.9301 -12.6578 -3.5878

JOB |

Energies

Energy Value Units
SCF Done: -1699.19754055 Eh
Zero-point correction 0.183836 Eh
Thermal correction to Energy 0.201481 Eh
Thermal correction to Enthalpy 0.202425 Eh
Thermal correction to Gibbs Free Energy 0.134705 Eh
Sum of electronic and zero-point Energies -1699.013705 Eh
Sum of electronic and thermal Energies -1698.996059 Eh
Sum of electronic and thermal Enthalpies -1698.995115 Eh
Sum of electronic and thermal Free Energies -1699.062835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1706 -0.6841 0.8650 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9991 -109.4840 -117.0162 -10.5377 -8.4005 -0.8257

Report data Creative Commons License
This HTML file Creative Commons License