GENERAL INFO

Title: 000271518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18ClNO2
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: -1550.95645264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9317 0.7962 -1.1731 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3054 -155.7311 -153.2897 -1.8827 3.2419 1.3458

JOB |

Energies

Energy Value Units
SCF Done: -1550.95644578 Eh
Zero-point correction 0.344502 Eh
Thermal correction to Energy 0.367219 Eh
Thermal correction to Enthalpy 0.368164 Eh
Thermal correction to Gibbs Free Energy 0.290584 Eh
Sum of electronic and zero-point Energies -1550.611944 Eh
Sum of electronic and thermal Energies -1550.589226 Eh
Sum of electronic and thermal Enthalpies -1550.588282 Eh
Sum of electronic and thermal Free Energies -1550.665861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6869 1.5596 -1.2012 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8868 -156.9194 -153.4508 -5.0422 2.5349 1.9908

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