GENERAL INFO

Title: 000183857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 N 1 O 4
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: -892.419888518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 -2.4761 1.2798 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0937 -52.6871 -52.3168 -2.9835 2.4774 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -892.419880641 Eh
Zero-point correction 0.050603 Eh
Thermal correction to Energy 0.059129 Eh
Thermal correction to Enthalpy 0.060074 Eh
Thermal correction to Gibbs Free Energy 0.014073 Eh
Sum of electronic and zero-point Energies -892.369278 Eh
Sum of electronic and thermal Energies -892.360751 Eh
Sum of electronic and thermal Enthalpies -892.359807 Eh
Sum of electronic and thermal Free Energies -892.405807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 -2.7692 -0.3325 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0894 -52.4868 -52.2222 2.4036 0.9381 1.2820

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