GENERAL INFO

Title: 000293785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2
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: -1220.92830399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6039 -0.2984 -2.1041 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2121 -114.2116 -118.4791 -10.0758 -28.3388 1.2607

JOB |

Energies

Energy Value Units
SCF Done: -1220.92826881 Eh
Zero-point correction 0.214910 Eh
Thermal correction to Energy 0.230623 Eh
Thermal correction to Enthalpy 0.231567 Eh
Thermal correction to Gibbs Free Energy 0.168785 Eh
Sum of electronic and zero-point Energies -1220.713359 Eh
Sum of electronic and thermal Energies -1220.697646 Eh
Sum of electronic and thermal Enthalpies -1220.696702 Eh
Sum of electronic and thermal Free Energies -1220.759484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9637 1.3391 -0.0093 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1996 -105.9574 -115.5552 -28.2848 -0.0259 0.0432

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