GENERAL INFO

Title: 000011674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 2 N 1 O 2
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: -1202.73256265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 -2.1249 0.0010 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4567 -54.6836 -52.6828 -2.2761 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1202.73253493 Eh
Zero-point correction 0.056197 Eh
Thermal correction to Energy 0.063905 Eh
Thermal correction to Enthalpy 0.064849 Eh
Thermal correction to Gibbs Free Energy 0.022765 Eh
Sum of electronic and zero-point Energies -1202.676338 Eh
Sum of electronic and thermal Energies -1202.668630 Eh
Sum of electronic and thermal Enthalpies -1202.667686 Eh
Sum of electronic and thermal Free Energies -1202.709770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8211 0.0001 2.7814 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7676 -52.6820 -53.2886 0.0004 -0.2506 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License