GENERAL INFO

Title: 000261780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO2
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: -1164.39744403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4115 2.4020 0.0003 5.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7860 -95.9741 -106.2777 -2.9355 -0.0005 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1164.39745212 Eh
Zero-point correction 0.176522 Eh
Thermal correction to Energy 0.189641 Eh
Thermal correction to Enthalpy 0.190585 Eh
Thermal correction to Gibbs Free Energy 0.135885 Eh
Sum of electronic and zero-point Energies -1164.220930 Eh
Sum of electronic and thermal Energies -1164.207811 Eh
Sum of electronic and thermal Enthalpies -1164.206867 Eh
Sum of electronic and thermal Free Energies -1164.261567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1808 2.8658 -0.0003 5.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5375 -94.6832 -106.2777 0.1971 -0.0002 -0.0019

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