GENERAL INFO

Title: 000187519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 O 4
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: -1995.98865825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5881 3.3969 -3.5472 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0450 -176.9840 -174.5646 -15.6338 0.3602 -2.3663

JOB |

Energies

Energy Value Units
SCF Done: -1995.98874001 Eh
Zero-point correction 0.399027 Eh
Thermal correction to Energy 0.426000 Eh
Thermal correction to Enthalpy 0.426945 Eh
Thermal correction to Gibbs Free Energy 0.340310 Eh
Sum of electronic and zero-point Energies -1995.589713 Eh
Sum of electronic and thermal Energies -1995.562740 Eh
Sum of electronic and thermal Enthalpies -1995.561795 Eh
Sum of electronic and thermal Free Energies -1995.648430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 -3.0105 3.8383 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1457 -178.6588 -174.3795 16.2936 -2.8952 -1.7163

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