GENERAL INFO

Title: 000241479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27Cl2NO2
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: -1978.28261586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9244 0.2439 1.8012 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1791 -170.2037 -168.8270 1.8870 2.3353 -5.9620

JOB |

Energies

Energy Value Units
SCF Done: -1978.28257560 Eh
Zero-point correction 0.440128 Eh
Thermal correction to Energy 0.467901 Eh
Thermal correction to Enthalpy 0.468845 Eh
Thermal correction to Gibbs Free Energy 0.378560 Eh
Sum of electronic and zero-point Energies -1977.842447 Eh
Sum of electronic and thermal Energies -1977.814675 Eh
Sum of electronic and thermal Enthalpies -1977.813730 Eh
Sum of electronic and thermal Free Energies -1977.904015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8804 0.5931 1.7403 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4223 -170.9309 -167.2297 1.0550 3.3166 -4.8756

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