GENERAL INFO

Title: 000085239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 2 N 2 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: -1370.97624216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7088 2.7472 -0.0001 3.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3041 -74.6688 -74.5918 6.4324 -0.0041 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1370.97624894 Eh
Zero-point correction 0.068163 Eh
Thermal correction to Energy 0.076775 Eh
Thermal correction to Enthalpy 0.077719 Eh
Thermal correction to Gibbs Free Energy 0.033036 Eh
Sum of electronic and zero-point Energies -1370.908086 Eh
Sum of electronic and thermal Energies -1370.899474 Eh
Sum of electronic and thermal Enthalpies -1370.898530 Eh
Sum of electronic and thermal Free Energies -1370.943213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9166 -2.5255 0.0001 3.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6293 -74.4944 -74.5917 -7.6205 0.0044 -0.0037

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