GENERAL INFO

Title: 000249318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153421
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: -976.261622756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -0.1861 -1.0582 1.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9125 -143.1680 -122.9876 0.2048 3.6643 3.7678

JOB |

Energies

Energy Value Units
SCF Done: -976.261624799 Eh
Zero-point correction 0.405151 Eh
Thermal correction to Energy 0.430525 Eh
Thermal correction to Enthalpy 0.431469 Eh
Thermal correction to Gibbs Free Energy 0.343261 Eh
Sum of electronic and zero-point Energies -975.856474 Eh
Sum of electronic and thermal Energies -975.831099 Eh
Sum of electronic and thermal Enthalpies -975.830155 Eh
Sum of electronic and thermal Free Energies -975.918364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2427 0.1729 1.0607 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9179 -143.2820 -122.8395 -0.1645 -3.6213 3.4900

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