GENERAL INFO

Title: 000297043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26ClN3O
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: -1551.92934697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9888 1.7028 -0.6553 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6762 -173.0608 -168.7755 -2.2326 13.0041 2.9762

JOB |

Energies

Energy Value Units
SCF Done: -1551.92929616 Eh
Zero-point correction 0.437878 Eh
Thermal correction to Energy 0.462486 Eh
Thermal correction to Enthalpy 0.463431 Eh
Thermal correction to Gibbs Free Energy 0.382249 Eh
Sum of electronic and zero-point Energies -1551.491418 Eh
Sum of electronic and thermal Energies -1551.466810 Eh
Sum of electronic and thermal Enthalpies -1551.465866 Eh
Sum of electronic and thermal Free Energies -1551.547047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1547 -1.3668 0.3241 4.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5998 -172.6882 -167.5831 5.0166 -12.5845 0.7611

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