GENERAL INFO

Title: 000228470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O
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: -1068.45570629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8007 4.1860 -0.2812 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3019 -95.6495 -95.3148 9.1236 -0.7696 3.9096

JOB |

Energies

Energy Value Units
SCF Done: -1068.45576729 Eh
Zero-point correction 0.175385 Eh
Thermal correction to Energy 0.188356 Eh
Thermal correction to Enthalpy 0.189300 Eh
Thermal correction to Gibbs Free Energy 0.134607 Eh
Sum of electronic and zero-point Energies -1068.280382 Eh
Sum of electronic and thermal Energies -1068.267411 Eh
Sum of electronic and thermal Enthalpies -1068.266467 Eh
Sum of electronic and thermal Free Energies -1068.321160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3203 4.2413 0.3929 4.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8171 -92.0292 -95.5768 -9.5941 -1.1271 -3.9250

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