GENERAL INFO

Title: 000209585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 1
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: -731.624676700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7730 -2.4177 0.3190 3.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4341 -104.1246 -106.0955 -3.6115 -0.7592 -6.0625

JOB |

Energies

Energy Value Units
SCF Done: -731.624676302 Eh
Zero-point correction 0.356666 Eh
Thermal correction to Energy 0.375950 Eh
Thermal correction to Enthalpy 0.376894 Eh
Thermal correction to Gibbs Free Energy 0.307522 Eh
Sum of electronic and zero-point Energies -731.268010 Eh
Sum of electronic and thermal Energies -731.248727 Eh
Sum of electronic and thermal Enthalpies -731.247782 Eh
Sum of electronic and thermal Free Energies -731.317154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9164 -2.3165 0.2255 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5365 -102.9158 -108.2354 2.6060 -1.5151 5.3606

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