GENERAL INFO

Title: 000186353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 O 5
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: -2069.96694693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4770 4.4087 -0.6125 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2136 -182.2660 -169.0844 23.1264 6.0623 -6.0312

JOB |

Energies

Energy Value Units
SCF Done: -2069.96701500 Eh
Zero-point correction 0.380306 Eh
Thermal correction to Energy 0.406976 Eh
Thermal correction to Enthalpy 0.407921 Eh
Thermal correction to Gibbs Free Energy 0.323543 Eh
Sum of electronic and zero-point Energies -2069.586709 Eh
Sum of electronic and thermal Energies -2069.560039 Eh
Sum of electronic and thermal Enthalpies -2069.559094 Eh
Sum of electronic and thermal Free Energies -2069.643472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 4.4572 0.0120 4.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6332 -181.2099 -171.1361 23.0547 9.1542 -7.9618

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