GENERAL INFO

Title: 000256306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2O4
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: -1993.60802166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 2.4000 -4.2895 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4130 -154.1603 -165.0123 -14.4761 -10.8528 -2.0931

JOB |

Energies

Energy Value Units
SCF Done: -1993.60796623 Eh
Zero-point correction 0.352533 Eh
Thermal correction to Energy 0.379046 Eh
Thermal correction to Enthalpy 0.379990 Eh
Thermal correction to Gibbs Free Energy 0.290517 Eh
Sum of electronic and zero-point Energies -1993.255433 Eh
Sum of electronic and thermal Energies -1993.228920 Eh
Sum of electronic and thermal Enthalpies -1993.227976 Eh
Sum of electronic and thermal Free Energies -1993.317450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8612 1.2602 -3.6956 5.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4679 -143.6043 -167.9477 -5.1956 -12.3871 3.2909

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