GENERAL INFO

Title: 000273983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O
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: -1565.83506981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2727 -0.1402 0.0000 4.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6956 -103.1692 -115.9607 -5.9203 0.0023 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1565.83507276 Eh
Zero-point correction 0.170182 Eh
Thermal correction to Energy 0.185337 Eh
Thermal correction to Enthalpy 0.186281 Eh
Thermal correction to Gibbs Free Energy 0.124899 Eh
Sum of electronic and zero-point Energies -1565.664891 Eh
Sum of electronic and thermal Energies -1565.649736 Eh
Sum of electronic and thermal Enthalpies -1565.648791 Eh
Sum of electronic and thermal Free Energies -1565.710174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2703 0.1999 -0.0001 4.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1749 -103.0228 -115.9607 -5.8892 0.0007 0.0005

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