GENERAL INFO

Title: 000257196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27N3O3
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: -976.509347131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 -1.8335 0.2858 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4736 -137.1594 -135.8705 -1.8703 -2.6532 0.3162

JOB |

Energies

Energy Value Units
SCF Done: -976.509326416 Eh
Zero-point correction 0.410762 Eh
Thermal correction to Energy 0.435212 Eh
Thermal correction to Enthalpy 0.436156 Eh
Thermal correction to Gibbs Free Energy 0.352536 Eh
Sum of electronic and zero-point Energies -976.098564 Eh
Sum of electronic and thermal Energies -976.074115 Eh
Sum of electronic and thermal Enthalpies -976.073170 Eh
Sum of electronic and thermal Free Energies -976.156791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2133 -1.8760 0.2212 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5117 -137.6804 -135.9392 -1.7975 -2.5376 0.1878

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