GENERAL INFO

Title: 000128622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 2 N 3 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: -2239.05471387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3490 -0.4830 0.8474 3.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8492 -188.2023 -189.3483 -6.0559 13.6706 5.5960

JOB |

Energies

Energy Value Units
SCF Done: -2239.05471499 Eh
Zero-point correction 0.479728 Eh
Thermal correction to Energy 0.512692 Eh
Thermal correction to Enthalpy 0.513637 Eh
Thermal correction to Gibbs Free Energy 0.411052 Eh
Sum of electronic and zero-point Energies -2238.574987 Eh
Sum of electronic and thermal Energies -2238.542022 Eh
Sum of electronic and thermal Enthalpies -2238.541078 Eh
Sum of electronic and thermal Free Energies -2238.643663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3589 0.0401 -0.9420 3.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1559 -183.5807 -194.2246 -3.8474 -15.7095 0.9439

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