GENERAL INFO

Title: 000017146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 2
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: -938.149590073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4811 5.3426 -0.9079 7.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9416 -125.2648 -129.4909 -8.9169 -7.1511 3.2592

JOB |

Energies

Energy Value Units
SCF Done: -938.149597332 Eh
Zero-point correction 0.387551 Eh
Thermal correction to Energy 0.411441 Eh
Thermal correction to Enthalpy 0.412385 Eh
Thermal correction to Gibbs Free Energy 0.330881 Eh
Sum of electronic and zero-point Energies -937.762046 Eh
Sum of electronic and thermal Energies -937.738157 Eh
Sum of electronic and thermal Enthalpies -937.737212 Eh
Sum of electronic and thermal Free Energies -937.818717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4807 5.2798 1.2244 7.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5936 -125.8634 -129.7877 9.5170 -5.7078 -2.7029

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