GENERAL INFO

Title: 000245080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClN3O
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: -1436.55487120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2482 -2.6819 -2.4239 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9366 -148.0926 -146.5121 4.7554 2.0795 -2.5096

JOB |

Energies

Energy Value Units
SCF Done: -1436.55492590 Eh
Zero-point correction 0.399720 Eh
Thermal correction to Energy 0.421049 Eh
Thermal correction to Enthalpy 0.421993 Eh
Thermal correction to Gibbs Free Energy 0.347430 Eh
Sum of electronic and zero-point Energies -1436.155206 Eh
Sum of electronic and thermal Energies -1436.133877 Eh
Sum of electronic and thermal Enthalpies -1436.132932 Eh
Sum of electronic and thermal Free Energies -1436.207495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4576 -2.4077 2.2404 6.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2749 -148.3922 -146.2721 -9.6215 2.1311 2.1546

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