GENERAL INFO

Title: 000254589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26Cl4N2O2
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: -2876.21618639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2483 1.9626 0.4891 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4997 -203.7922 -211.2210 0.3557 2.1477 18.2507

JOB |

Energies

Energy Value Units
SCF Done: -2876.21622912 Eh
Zero-point correction 0.428868 Eh
Thermal correction to Energy 0.458763 Eh
Thermal correction to Enthalpy 0.459707 Eh
Thermal correction to Gibbs Free Energy 0.361319 Eh
Sum of electronic and zero-point Energies -2875.787362 Eh
Sum of electronic and thermal Energies -2875.757466 Eh
Sum of electronic and thermal Enthalpies -2875.756522 Eh
Sum of electronic and thermal Free Energies -2875.854911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0974 -1.0289 2.1432 5.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1189 -225.7890 -188.2874 -0.9259 -0.4300 -2.6944

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