GENERAL INFO

Title: 000276272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172576
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: -1293.65328454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6249 -1.7481 0.0065 4.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8180 -119.6711 -116.8776 -9.5777 0.0255 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1293.65331547 Eh
Zero-point correction 0.175878 Eh
Thermal correction to Energy 0.190527 Eh
Thermal correction to Enthalpy 0.191471 Eh
Thermal correction to Gibbs Free Energy 0.132199 Eh
Sum of electronic and zero-point Energies -1293.477438 Eh
Sum of electronic and thermal Energies -1293.462789 Eh
Sum of electronic and thermal Enthalpies -1293.461845 Eh
Sum of electronic and thermal Free Energies -1293.521117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7529 -1.3620 0.0006 4.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7526 -121.8959 -116.8775 9.2693 0.0004 -0.0074

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