GENERAL INFO

Title: 000260052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N4O
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: -1910.76133742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 -4.5246 1.1891 5.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1680 -171.3797 -161.9112 8.1316 -2.6587 1.0704

JOB |

Energies

Energy Value Units
SCF Done: -1910.76132863 Eh
Zero-point correction 0.351034 Eh
Thermal correction to Energy 0.376001 Eh
Thermal correction to Enthalpy 0.376945 Eh
Thermal correction to Gibbs Free Energy 0.290843 Eh
Sum of electronic and zero-point Energies -1910.410294 Eh
Sum of electronic and thermal Energies -1910.385328 Eh
Sum of electronic and thermal Enthalpies -1910.384384 Eh
Sum of electronic and thermal Free Energies -1910.470485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0453 -4.5317 1.2544 5.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7793 -171.0725 -161.9965 11.6101 -3.9837 1.2097

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