GENERAL INFO

Title: 000198217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1 O 2
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: -1440.34987326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -2.6904 0.5246 2.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1107 -155.4145 -148.8061 -0.9966 0.6953 4.6598

JOB |

Energies

Energy Value Units
SCF Done: -1440.34982666 Eh
Zero-point correction 0.394834 Eh
Thermal correction to Energy 0.417279 Eh
Thermal correction to Enthalpy 0.418223 Eh
Thermal correction to Gibbs Free Energy 0.341325 Eh
Sum of electronic and zero-point Energies -1439.954993 Eh
Sum of electronic and thermal Energies -1439.932548 Eh
Sum of electronic and thermal Enthalpies -1439.931603 Eh
Sum of electronic and thermal Free Energies -1440.008501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 -2.6092 -0.4813 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0337 -153.9009 -148.5235 1.9148 0.4347 -4.2066

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