GENERAL INFO

Title: 000258242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClN3O
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: -1362.79391359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8631 -0.5937 1.5437 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5239 -135.7035 -137.7192 5.3045 -0.6778 1.3457

JOB |

Energies

Energy Value Units
SCF Done: -1362.79382686 Eh
Zero-point correction 0.427995 Eh
Thermal correction to Energy 0.451711 Eh
Thermal correction to Enthalpy 0.452656 Eh
Thermal correction to Gibbs Free Energy 0.371947 Eh
Sum of electronic and zero-point Energies -1362.365832 Eh
Sum of electronic and thermal Energies -1362.342115 Eh
Sum of electronic and thermal Enthalpies -1362.341171 Eh
Sum of electronic and thermal Free Energies -1362.421880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8759 -0.0654 1.6303 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2003 -134.7763 -137.5725 -0.5935 -1.4793 0.9109

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