GENERAL INFO

Title: 000229331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O3
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: -1294.82596807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 1.7598 -1.1708 2.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0725 -117.3365 -119.0751 -4.7019 19.1788 -0.4457

JOB |

Energies

Energy Value Units
SCF Done: -1294.82593416 Eh
Zero-point correction 0.196320 Eh
Thermal correction to Energy 0.212421 Eh
Thermal correction to Enthalpy 0.213365 Eh
Thermal correction to Gibbs Free Energy 0.149656 Eh
Sum of electronic and zero-point Energies -1294.629614 Eh
Sum of electronic and thermal Energies -1294.613513 Eh
Sum of electronic and thermal Enthalpies -1294.612569 Eh
Sum of electronic and thermal Free Energies -1294.676278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 1.5064 1.3745 2.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1689 -119.0159 -118.4735 -20.8575 -2.6993 -1.3510

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