GENERAL INFO

Title: 000122575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1013.33311074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2778 3.6142 0.1371 4.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6702 -131.1189 -127.5844 5.4934 4.5434 0.5019

JOB |

Energies

Energy Value Units
SCF Done: -1013.33290122 Eh
Zero-point correction 0.398923 Eh
Thermal correction to Energy 0.420212 Eh
Thermal correction to Enthalpy 0.421156 Eh
Thermal correction to Gibbs Free Energy 0.348710 Eh
Sum of electronic and zero-point Energies -1012.933978 Eh
Sum of electronic and thermal Energies -1012.912689 Eh
Sum of electronic and thermal Enthalpies -1012.911745 Eh
Sum of electronic and thermal Free Energies -1012.984191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3581 -3.4874 -0.6188 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6462 -131.0826 -127.9162 6.6349 -2.7088 -1.5565

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