GENERAL INFO

Title: 000200519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1033.09939296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2666 -0.5806 -2.4608 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6815 -117.6248 -135.5603 -5.3866 -0.6734 0.1029

JOB |

Energies

Energy Value Units
SCF Done: -1033.09939340 Eh
Zero-point correction 0.380343 Eh
Thermal correction to Energy 0.403601 Eh
Thermal correction to Enthalpy 0.404546 Eh
Thermal correction to Gibbs Free Energy 0.326178 Eh
Sum of electronic and zero-point Energies -1032.719050 Eh
Sum of electronic and thermal Energies -1032.695792 Eh
Sum of electronic and thermal Enthalpies -1032.694848 Eh
Sum of electronic and thermal Free Energies -1032.773215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2531 0.6574 2.4484 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8994 -117.4993 -136.0272 5.3175 0.3480 -0.3700

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