GENERAL INFO

Title: 000233031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2O2
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: -1563.79026863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8653 -0.7524 -1.0268 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3060 -104.6058 -101.0397 0.1735 -1.1115 4.4614

JOB |

Energies

Energy Value Units
SCF Done: -1563.79027542 Eh
Zero-point correction 0.144452 Eh
Thermal correction to Energy 0.158119 Eh
Thermal correction to Enthalpy 0.159063 Eh
Thermal correction to Gibbs Free Energy 0.102503 Eh
Sum of electronic and zero-point Energies -1563.645824 Eh
Sum of electronic and thermal Energies -1563.632157 Eh
Sum of electronic and thermal Enthalpies -1563.631213 Eh
Sum of electronic and thermal Free Energies -1563.687772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 -1.3522 -0.0062 1.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1775 -98.3348 -107.6001 1.7492 0.0125 -0.0161

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