GENERAL INFO

Title: 000040324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 O 3
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: -1918.37699060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5237 -1.9979 -1.9684 3.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0981 -154.0407 -155.4861 -5.0665 -5.6100 4.7653

JOB |

Energies

Energy Value Units
SCF Done: -1918.37687400 Eh
Zero-point correction 0.346738 Eh
Thermal correction to Energy 0.372110 Eh
Thermal correction to Enthalpy 0.373055 Eh
Thermal correction to Gibbs Free Energy 0.281678 Eh
Sum of electronic and zero-point Energies -1918.030136 Eh
Sum of electronic and thermal Energies -1918.004764 Eh
Sum of electronic and thermal Enthalpies -1918.003819 Eh
Sum of electronic and thermal Free Energies -1918.095196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7120 0.9735 2.4363 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5933 -158.4722 -148.9462 1.9576 2.7382 3.4626

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