GENERAL INFO

Title: 000226571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143892
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: -1182.83984643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 2.6402 0.2844 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5453 -106.7016 -108.4687 20.7326 1.7548 -0.4529

JOB |

Energies

Energy Value Units
SCF Done: -1182.83986336 Eh
Zero-point correction 0.206947 Eh
Thermal correction to Energy 0.222602 Eh
Thermal correction to Enthalpy 0.223547 Eh
Thermal correction to Gibbs Free Energy 0.162097 Eh
Sum of electronic and zero-point Energies -1182.632916 Eh
Sum of electronic and thermal Energies -1182.617261 Eh
Sum of electronic and thermal Enthalpies -1182.616317 Eh
Sum of electronic and thermal Free Energies -1182.677766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 2.6394 0.0034 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8971 -103.3558 -108.3610 21.4953 0.0204 0.0518

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