GENERAL INFO

Title: 000241481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23Cl2NO2
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: -2013.96832171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 -3.7972 -0.4987 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2459 -169.8340 -169.5955 1.6279 0.7035 7.9569

JOB |

Energies

Energy Value Units
SCF Done: -2013.96832555 Eh
Zero-point correction 0.399177 Eh
Thermal correction to Energy 0.425515 Eh
Thermal correction to Enthalpy 0.426459 Eh
Thermal correction to Gibbs Free Energy 0.340301 Eh
Sum of electronic and zero-point Energies -2013.569148 Eh
Sum of electronic and thermal Energies -2013.542811 Eh
Sum of electronic and thermal Enthalpies -2013.541867 Eh
Sum of electronic and thermal Free Energies -2013.628024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 3.7992 -0.4732 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7018 -168.9054 -169.7646 4.9557 -0.0293 -7.7835

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