GENERAL INFO

Title: 000267864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O3
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: -1752.95400827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7326 0.6487 0.0004 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0736 -106.9668 -128.6775 -1.6809 -0.0019 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1752.95399973 Eh
Zero-point correction 0.163964 Eh
Thermal correction to Energy 0.180322 Eh
Thermal correction to Enthalpy 0.181266 Eh
Thermal correction to Gibbs Free Energy 0.118884 Eh
Sum of electronic and zero-point Energies -1752.790036 Eh
Sum of electronic and thermal Energies -1752.773678 Eh
Sum of electronic and thermal Enthalpies -1752.772734 Eh
Sum of electronic and thermal Free Energies -1752.835116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 0.7312 0.0004 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8586 -107.0687 -128.6774 -3.8822 -0.0020 -0.0018

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