GENERAL INFO

Title: 000014389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.328555312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 4.4944 -0.0827 4.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2357 -115.8289 -133.5877 -5.8464 5.2642 -0.1805

JOB |

Energies

Energy Value Units
SCF Done: -923.328483850 Eh
Zero-point correction 0.422877 Eh
Thermal correction to Energy 0.446404 Eh
Thermal correction to Enthalpy 0.447349 Eh
Thermal correction to Gibbs Free Energy 0.366555 Eh
Sum of electronic and zero-point Energies -922.905607 Eh
Sum of electronic and thermal Energies -922.882079 Eh
Sum of electronic and thermal Enthalpies -922.881135 Eh
Sum of electronic and thermal Free Energies -922.961929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9079 4.4988 0.3270 4.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1619 -115.3739 -133.4358 -7.5675 5.1276 0.5957

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