GENERAL INFO

Title: 000267020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2N4O2
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: -2022.75437512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4096 2.0149 1.1826 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2033 -149.9357 -167.3385 8.4396 -0.0030 -5.4857

JOB |

Energies

Energy Value Units
SCF Done: -2022.75430109 Eh
Zero-point correction 0.336794 Eh
Thermal correction to Energy 0.361798 Eh
Thermal correction to Enthalpy 0.362742 Eh
Thermal correction to Gibbs Free Energy 0.277770 Eh
Sum of electronic and zero-point Energies -2022.417507 Eh
Sum of electronic and thermal Energies -2022.392503 Eh
Sum of electronic and thermal Enthalpies -2022.391559 Eh
Sum of electronic and thermal Free Energies -2022.476531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -1.2030 0.6465 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5737 -162.1641 -167.8950 -17.0016 2.0814 -3.6699

Report data Creative Commons License
This HTML file Creative Commons License