GENERAL INFO

Title: 000229332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O4
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: -1369.92594942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 -1.9604 -0.0009 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9317 -118.7481 -124.7464 31.0238 0.0639 -0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1369.92594692 Eh
Zero-point correction 0.198602 Eh
Thermal correction to Energy 0.216141 Eh
Thermal correction to Enthalpy 0.217086 Eh
Thermal correction to Gibbs Free Energy 0.149801 Eh
Sum of electronic and zero-point Energies -1369.727345 Eh
Sum of electronic and thermal Energies -1369.709806 Eh
Sum of electronic and thermal Enthalpies -1369.708861 Eh
Sum of electronic and thermal Free Energies -1369.776146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -1.9607 -0.0015 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6070 -118.9103 -124.7463 -32.0494 -0.0135 -0.0010

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