GENERAL INFO

Title: 000278680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.938682314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -5.1807 -0.0065 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2160 -120.2736 -119.3044 -0.0360 26.9095 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -882.938641394 Eh
Zero-point correction 0.372041 Eh
Thermal correction to Energy 0.395255 Eh
Thermal correction to Enthalpy 0.396199 Eh
Thermal correction to Gibbs Free Energy 0.317468 Eh
Sum of electronic and zero-point Energies -882.566600 Eh
Sum of electronic and thermal Energies -882.543387 Eh
Sum of electronic and thermal Enthalpies -882.542442 Eh
Sum of electronic and thermal Free Energies -882.621173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.1806 -0.0007 5.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4585 -119.2137 -121.0624 -0.0038 -27.4324 0.0014

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