GENERAL INFO

Title: 000048605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 O 4
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: -1115.24936606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 2.6836 -0.0043 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5372 -147.1334 -155.3406 0.0261 17.5668 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1115.24936221 Eh
Zero-point correction 0.504201 Eh
Thermal correction to Energy 0.533087 Eh
Thermal correction to Enthalpy 0.534031 Eh
Thermal correction to Gibbs Free Energy 0.437370 Eh
Sum of electronic and zero-point Energies -1114.745161 Eh
Sum of electronic and thermal Energies -1114.716276 Eh
Sum of electronic and thermal Enthalpies -1114.715331 Eh
Sum of electronic and thermal Free Energies -1114.811993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 2.6836 -0.0073 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6929 -147.2590 -155.1851 0.0490 17.6711 -0.0137

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