GENERAL INFO

Title: 000247329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2N3O2
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: -1930.65045388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2068 4.4397 -0.8886 5.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4768 -166.7546 -164.0275 -20.5819 2.4200 -4.1647

JOB |

Energies

Energy Value Units
SCF Done: -1930.65045653 Eh
Zero-point correction 0.339942 Eh
Thermal correction to Energy 0.364349 Eh
Thermal correction to Enthalpy 0.365293 Eh
Thermal correction to Gibbs Free Energy 0.280398 Eh
Sum of electronic and zero-point Energies -1930.310514 Eh
Sum of electronic and thermal Energies -1930.286108 Eh
Sum of electronic and thermal Enthalpies -1930.285163 Eh
Sum of electronic and thermal Free Energies -1930.370059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1620 -4.4284 -1.0839 5.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7120 -166.2781 -163.7254 -23.4298 -4.0959 4.0733

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