GENERAL INFO

Title: 000244268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O3
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: -919.904115702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5260 2.0714 -1.1644 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7573 -113.8649 -122.2775 -14.6628 -6.7442 -1.8359

JOB |

Energies

Energy Value Units
SCF Done: -919.904117478 Eh
Zero-point correction 0.373051 Eh
Thermal correction to Energy 0.393971 Eh
Thermal correction to Enthalpy 0.394915 Eh
Thermal correction to Gibbs Free Energy 0.321578 Eh
Sum of electronic and zero-point Energies -919.531067 Eh
Sum of electronic and thermal Energies -919.510146 Eh
Sum of electronic and thermal Enthalpies -919.509202 Eh
Sum of electronic and thermal Free Energies -919.582540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 -2.0846 1.1094 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9870 -114.4991 -122.3905 14.3631 7.2827 -1.9800

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