GENERAL INFO

Title: 000280340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O2
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: -1259.04340879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7861 -2.1306 -0.5109 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4346 -119.5835 -122.3646 1.4209 -2.8098 0.6958

JOB |

Energies

Energy Value Units
SCF Done: -1259.04343885 Eh
Zero-point correction 0.221939 Eh
Thermal correction to Energy 0.238073 Eh
Thermal correction to Enthalpy 0.239017 Eh
Thermal correction to Gibbs Free Energy 0.175673 Eh
Sum of electronic and zero-point Energies -1258.821500 Eh
Sum of electronic and thermal Energies -1258.805366 Eh
Sum of electronic and thermal Enthalpies -1258.804422 Eh
Sum of electronic and thermal Free Energies -1258.867766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 2.6277 0.2346 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7890 -115.4989 -122.3607 4.5548 3.5307 1.3269

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