GENERAL INFO

Title: 000217351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133788
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: -975.265886448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 2.2324 3.2314 4.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6148 -138.0258 -117.3862 7.2562 -25.3711 1.1035

JOB |

Energies

Energy Value Units
SCF Done: -975.265810636 Eh
Zero-point correction 0.387150 Eh
Thermal correction to Energy 0.411120 Eh
Thermal correction to Enthalpy 0.412064 Eh
Thermal correction to Gibbs Free Energy 0.330043 Eh
Sum of electronic and zero-point Energies -974.878661 Eh
Sum of electronic and thermal Energies -974.854691 Eh
Sum of electronic and thermal Enthalpies -974.853747 Eh
Sum of electronic and thermal Free Energies -974.935767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 1.8008 3.4597 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2834 -139.2436 -119.5256 9.0333 -23.1818 -0.7867

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