GENERAL INFO

Title: 000130199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 6 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: -1330.45620301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8614 3.5267 1.5237 6.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6067 -161.3809 -168.8179 -10.0205 -0.0664 -2.1689

JOB |

Energies

Energy Value Units
SCF Done: -1330.45614061 Eh
Zero-point correction 0.464199 Eh
Thermal correction to Energy 0.490897 Eh
Thermal correction to Enthalpy 0.491841 Eh
Thermal correction to Gibbs Free Energy 0.403481 Eh
Sum of electronic and zero-point Energies -1329.991942 Eh
Sum of electronic and thermal Energies -1329.965244 Eh
Sum of electronic and thermal Enthalpies -1329.964300 Eh
Sum of electronic and thermal Free Energies -1330.052660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6631 3.9060 1.1811 6.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7152 -162.2941 -168.4669 -10.8032 1.0396 -2.2077

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