GENERAL INFO

Title: 000211531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClN3O2
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: -1624.65089374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8455 1.2011 -0.7819 3.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5330 -153.5169 -171.5778 9.0119 -5.5593 0.2610

JOB |

Energies

Energy Value Units
SCF Done: -1624.65075247 Eh
Zero-point correction 0.395920 Eh
Thermal correction to Energy 0.419682 Eh
Thermal correction to Enthalpy 0.420626 Eh
Thermal correction to Gibbs Free Energy 0.339587 Eh
Sum of electronic and zero-point Energies -1624.254832 Eh
Sum of electronic and thermal Energies -1624.231070 Eh
Sum of electronic and thermal Enthalpies -1624.230126 Eh
Sum of electronic and thermal Free Energies -1624.311166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8634 0.9915 -0.9845 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0508 -152.3163 -172.1822 7.4737 -5.4656 0.2953

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