GENERAL INFO

Title: 000095912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 4 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: -1750.32401138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5656 0.7036 -0.0015 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2854 -124.5836 -130.8149 4.9938 -0.0137 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1750.32400836 Eh
Zero-point correction 0.185764 Eh
Thermal correction to Energy 0.203239 Eh
Thermal correction to Enthalpy 0.204183 Eh
Thermal correction to Gibbs Free Energy 0.137197 Eh
Sum of electronic and zero-point Energies -1750.138244 Eh
Sum of electronic and thermal Energies -1750.120769 Eh
Sum of electronic and thermal Enthalpies -1750.119825 Eh
Sum of electronic and thermal Free Energies -1750.186811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5619 0.7316 0.0013 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7818 -124.7051 -130.8149 -5.9694 -0.0112 -0.0020

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