GENERAL INFO

Title: 000233859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138450
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: -975.303047166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 -1.2642 0.1868 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2553 -130.9604 -134.9476 -10.1599 3.8142 0.3253

JOB |

Energies

Energy Value Units
SCF Done: -975.302981935 Eh
Zero-point correction 0.390606 Eh
Thermal correction to Energy 0.411916 Eh
Thermal correction to Enthalpy 0.412860 Eh
Thermal correction to Gibbs Free Energy 0.339188 Eh
Sum of electronic and zero-point Energies -974.912376 Eh
Sum of electronic and thermal Energies -974.891066 Eh
Sum of electronic and thermal Enthalpies -974.890122 Eh
Sum of electronic and thermal Free Energies -974.963794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 1.2774 -0.1016 1.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1409 -129.6064 -134.4369 -11.1549 -1.8737 -0.2825

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