GENERAL INFO

Title: 000249388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.98865161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0904 -3.4621 -0.7109 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3387 -125.9641 -117.4053 7.1558 0.5286 -0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1242.98864629 Eh
Zero-point correction 0.232219 Eh
Thermal correction to Energy 0.248082 Eh
Thermal correction to Enthalpy 0.249026 Eh
Thermal correction to Gibbs Free Energy 0.188313 Eh
Sum of electronic and zero-point Energies -1242.756427 Eh
Sum of electronic and thermal Energies -1242.740564 Eh
Sum of electronic and thermal Enthalpies -1242.739620 Eh
Sum of electronic and thermal Free Energies -1242.800334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1701 3.4873 0.5558 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5683 -127.5785 -117.3797 -3.4261 -0.0876 0.0653

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