GENERAL INFO

Title: 000267230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.58013887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 -1.2791 0.0003 4.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7823 -92.3647 -117.1779 4.9647 -0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1293.58012944 Eh
Zero-point correction 0.173729 Eh
Thermal correction to Energy 0.188741 Eh
Thermal correction to Enthalpy 0.189685 Eh
Thermal correction to Gibbs Free Energy 0.130760 Eh
Sum of electronic and zero-point Energies -1293.406401 Eh
Sum of electronic and thermal Energies -1293.391388 Eh
Sum of electronic and thermal Enthalpies -1293.390444 Eh
Sum of electronic and thermal Free Energies -1293.449370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6073 -1.2054 0.0003 4.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1800 -92.1388 -117.1779 4.2789 -0.0013 -0.0003

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