GENERAL INFO

Title: 000207055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2N2O3
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: -2102.80766651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4418 3.6064 -0.0783 3.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2192 -161.1795 -189.4482 5.3308 -0.5946 -0.9189

JOB |

Energies

Energy Value Units
SCF Done: -2102.80768397 Eh
Zero-point correction 0.349553 Eh
Thermal correction to Energy 0.376693 Eh
Thermal correction to Enthalpy 0.377637 Eh
Thermal correction to Gibbs Free Energy 0.287858 Eh
Sum of electronic and zero-point Energies -2102.458131 Eh
Sum of electronic and thermal Energies -2102.430991 Eh
Sum of electronic and thermal Enthalpies -2102.430047 Eh
Sum of electronic and thermal Free Energies -2102.519826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 3.4135 -0.4523 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3113 -161.4367 -189.2924 -7.4498 0.6620 -2.5898

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