GENERAL INFO

Title: 000248680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O2
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: -1182.83182778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8751 2.2397 -1.2214 3.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0048 -107.5398 -110.6422 -0.1225 2.0666 5.1260

JOB |

Energies

Energy Value Units
SCF Done: -1182.83179685 Eh
Zero-point correction 0.207283 Eh
Thermal correction to Energy 0.222847 Eh
Thermal correction to Enthalpy 0.223792 Eh
Thermal correction to Gibbs Free Energy 0.161803 Eh
Sum of electronic and zero-point Energies -1182.624514 Eh
Sum of electronic and thermal Energies -1182.608949 Eh
Sum of electronic and thermal Enthalpies -1182.608005 Eh
Sum of electronic and thermal Free Energies -1182.669994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7546 -2.6000 0.6523 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5478 -110.4282 -106.9889 -0.2265 1.1467 4.2959

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