GENERAL INFO

Title: 000278049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177253
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: -1293.65097739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7723 0.4421 0.0014 3.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8962 -110.1806 -116.8310 -24.4667 -0.0155 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1293.65102374 Eh
Zero-point correction 0.175717 Eh
Thermal correction to Energy 0.189446 Eh
Thermal correction to Enthalpy 0.190390 Eh
Thermal correction to Gibbs Free Energy 0.134611 Eh
Sum of electronic and zero-point Energies -1293.475307 Eh
Sum of electronic and thermal Energies -1293.461578 Eh
Sum of electronic and thermal Enthalpies -1293.460634 Eh
Sum of electronic and thermal Free Energies -1293.516413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7362 -0.6819 -0.0014 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2110 -113.5510 -116.8324 26.2487 0.0153 0.0087

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