GENERAL INFO

Title: 000240315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N3O
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: -1931.63980379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 -1.6784 -0.5207 1.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4870 -182.0338 -169.5165 -1.5901 -0.9465 1.7879

JOB |

Energies

Energy Value Units
SCF Done: -1931.63977237 Eh
Zero-point correction 0.349089 Eh
Thermal correction to Energy 0.372923 Eh
Thermal correction to Enthalpy 0.373868 Eh
Thermal correction to Gibbs Free Energy 0.291190 Eh
Sum of electronic and zero-point Energies -1931.290684 Eh
Sum of electronic and thermal Energies -1931.266849 Eh
Sum of electronic and thermal Enthalpies -1931.265905 Eh
Sum of electronic and thermal Free Energies -1931.348582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 1.7029 0.4448 1.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9583 -181.7589 -169.7344 3.3031 0.9446 2.2196

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