GENERAL INFO

Title: 000251589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N3O2
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: -2006.74380440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2303 6.0456 1.4283 8.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6357 -175.1780 -174.5939 38.9859 7.5874 4.5452

JOB |

Energies

Energy Value Units
SCF Done: -2006.74380818 Eh
Zero-point correction 0.351406 Eh
Thermal correction to Energy 0.376570 Eh
Thermal correction to Enthalpy 0.377514 Eh
Thermal correction to Gibbs Free Energy 0.291297 Eh
Sum of electronic and zero-point Energies -2006.392403 Eh
Sum of electronic and thermal Energies -2006.367238 Eh
Sum of electronic and thermal Enthalpies -2006.366294 Eh
Sum of electronic and thermal Free Energies -2006.452511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1637 -6.0943 -1.4632 8.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3922 -174.5724 -174.6575 -44.0230 -9.1405 4.4553

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