GENERAL INFO

Title: 000042569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 3
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: -1014.47728301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 -4.0005 -2.7243 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4531 -135.4650 -134.5742 14.4406 12.0871 -3.9187

JOB |

Energies

Energy Value Units
SCF Done: -1014.47726868 Eh
Zero-point correction 0.413255 Eh
Thermal correction to Energy 0.439164 Eh
Thermal correction to Enthalpy 0.440108 Eh
Thermal correction to Gibbs Free Energy 0.353833 Eh
Sum of electronic and zero-point Energies -1014.064014 Eh
Sum of electronic and thermal Energies -1014.038105 Eh
Sum of electronic and thermal Enthalpies -1014.037160 Eh
Sum of electronic and thermal Free Energies -1014.123436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7717 3.9316 2.8617 5.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3221 -136.2155 -135.0258 -14.1371 -12.7476 -4.4644

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