GENERAL INFO

Title: 000271294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2NO4
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: -1777.61865017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3659 -3.0074 0.1616 4.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3670 -152.6134 -127.5419 23.1959 -5.3735 -2.8778

JOB |

Energies

Energy Value Units
SCF Done: -1777.61864566 Eh
Zero-point correction 0.238553 Eh
Thermal correction to Energy 0.259279 Eh
Thermal correction to Enthalpy 0.260223 Eh
Thermal correction to Gibbs Free Energy 0.181902 Eh
Sum of electronic and zero-point Energies -1777.380093 Eh
Sum of electronic and thermal Energies -1777.359367 Eh
Sum of electronic and thermal Enthalpies -1777.358422 Eh
Sum of electronic and thermal Free Energies -1777.436744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9250 -2.2165 0.2845 4.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0701 -142.8495 -128.0576 27.6997 -4.3057 -3.2892

Report data Creative Commons License
This HTML file Creative Commons License