GENERAL INFO

Title: 000046155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 2 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: -1919.42620328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5081 -0.2935 0.2409 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0462 -162.1854 -172.8998 8.5810 -23.6983 -2.9547

JOB |

Energies

Energy Value Units
SCF Done: -1919.42613962 Eh
Zero-point correction 0.354925 Eh
Thermal correction to Energy 0.380222 Eh
Thermal correction to Enthalpy 0.381166 Eh
Thermal correction to Gibbs Free Energy 0.295533 Eh
Sum of electronic and zero-point Energies -1919.071214 Eh
Sum of electronic and thermal Energies -1919.045917 Eh
Sum of electronic and thermal Enthalpies -1919.044973 Eh
Sum of electronic and thermal Free Energies -1919.130606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4402 -0.7126 -0.3290 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9924 -166.3180 -161.7610 25.1009 9.4484 4.1729

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