GENERAL INFO

Title: 000217783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O3
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: -975.267325787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 2.0510 3.1764 4.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2610 -136.7778 -117.6225 10.9627 -21.5200 0.9164

JOB |

Energies

Energy Value Units
SCF Done: -975.267242008 Eh
Zero-point correction 0.388029 Eh
Thermal correction to Energy 0.411921 Eh
Thermal correction to Enthalpy 0.412865 Eh
Thermal correction to Gibbs Free Energy 0.329887 Eh
Sum of electronic and zero-point Energies -974.879213 Eh
Sum of electronic and thermal Energies -974.855321 Eh
Sum of electronic and thermal Enthalpies -974.854377 Eh
Sum of electronic and thermal Free Energies -974.937355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4123 1.4871 3.4806 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7797 -138.1734 -119.0265 13.2014 -18.5383 -2.0348

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