GENERAL INFO

Title: 000210940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126724
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: -1930.63154692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1414 -0.5750 -1.6342 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7187 -175.3377 -167.7081 11.8912 -6.0234 -2.9247

JOB |

Energies

Energy Value Units
SCF Done: -1930.63155585 Eh
Zero-point correction 0.341230 Eh
Thermal correction to Energy 0.364402 Eh
Thermal correction to Enthalpy 0.365346 Eh
Thermal correction to Gibbs Free Energy 0.283427 Eh
Sum of electronic and zero-point Energies -1930.290326 Eh
Sum of electronic and thermal Energies -1930.267154 Eh
Sum of electronic and thermal Enthalpies -1930.266210 Eh
Sum of electronic and thermal Free Energies -1930.348129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9928 -0.9067 1.7588 3.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6159 -178.7437 -167.5917 -12.5246 -5.9009 3.4901

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