GENERAL INFO

Title: 000254305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N4O2
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: -2025.26512571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 2.8752 -0.1835 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3315 -167.7317 -177.6110 -1.2364 -3.9373 -0.9610

JOB |

Energies

Energy Value Units
SCF Done: -2025.26497391 Eh
Zero-point correction 0.385853 Eh
Thermal correction to Energy 0.411313 Eh
Thermal correction to Enthalpy 0.412257 Eh
Thermal correction to Gibbs Free Energy 0.324656 Eh
Sum of electronic and zero-point Energies -2024.879121 Eh
Sum of electronic and thermal Energies -2024.853661 Eh
Sum of electronic and thermal Enthalpies -2024.852717 Eh
Sum of electronic and thermal Free Energies -2024.940318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 -2.7841 0.7436 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4854 -170.1253 -176.8154 2.0014 3.8851 -2.3831

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