GENERAL INFO

Title: 000211540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126137
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: -1624.65505188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5125 -0.8311 0.4254 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8062 -177.4998 -171.1451 12.1124 -9.6247 -3.9353

JOB |

Energies

Energy Value Units
SCF Done: -1624.65503992 Eh
Zero-point correction 0.396179 Eh
Thermal correction to Energy 0.420807 Eh
Thermal correction to Enthalpy 0.421751 Eh
Thermal correction to Gibbs Free Energy 0.337193 Eh
Sum of electronic and zero-point Energies -1624.258861 Eh
Sum of electronic and thermal Energies -1624.234233 Eh
Sum of electronic and thermal Enthalpies -1624.233288 Eh
Sum of electronic and thermal Free Energies -1624.317847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 1.8339 0.3159 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3917 -166.3255 -172.0076 9.1862 7.1387 7.3551

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