GENERAL INFO

Title: 000239331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25Cl2N3O4
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: -2236.79055238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0963 0.7790 -0.6115 2.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5660 -205.1692 -199.3548 -2.0082 -9.2917 1.8795

JOB |

Energies

Energy Value Units
SCF Done: -2236.79045934 Eh
Zero-point correction 0.440143 Eh
Thermal correction to Energy 0.469974 Eh
Thermal correction to Enthalpy 0.470918 Eh
Thermal correction to Gibbs Free Energy 0.370879 Eh
Sum of electronic and zero-point Energies -2236.350317 Eh
Sum of electronic and thermal Energies -2236.320485 Eh
Sum of electronic and thermal Enthalpies -2236.319541 Eh
Sum of electronic and thermal Free Energies -2236.419580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6335 2.0212 -0.9422 2.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7350 -202.8527 -197.0195 3.4868 -7.6190 -5.6480

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