GENERAL INFO

Title: 000241712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl2N2O2
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: -1335.42638492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6743 -87.6494 -70.7926 1.6825 0.0535 -0.4664

JOB |

Energies

Energy Value Units
SCF Done: -1335.42635546 Eh
Zero-point correction 0.108630 Eh
Thermal correction to Energy 0.119687 Eh
Thermal correction to Enthalpy 0.120631 Eh
Thermal correction to Gibbs Free Energy 0.068970 Eh
Sum of electronic and zero-point Energies -1335.317726 Eh
Sum of electronic and thermal Energies -1335.306669 Eh
Sum of electronic and thermal Enthalpies -1335.305725 Eh
Sum of electronic and thermal Free Energies -1335.357385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3638 -84.9751 -70.7777 7.7517 -0.0133 -0.0051

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