GENERAL INFO

Title: 000131373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4 O 6
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: -1371.39255617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 -2.9835 -0.4564 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9093 -154.2212 -169.4314 -18.7326 -13.0939 -3.1146

JOB |

Energies

Energy Value Units
SCF Done: -1371.39255542 Eh
Zero-point correction 0.458942 Eh
Thermal correction to Energy 0.488946 Eh
Thermal correction to Enthalpy 0.489890 Eh
Thermal correction to Gibbs Free Energy 0.393705 Eh
Sum of electronic and zero-point Energies -1370.933613 Eh
Sum of electronic and thermal Energies -1370.903609 Eh
Sum of electronic and thermal Enthalpies -1370.902665 Eh
Sum of electronic and thermal Free Energies -1370.998851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7289 3.1158 0.5346 4.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3727 -152.3784 -169.1933 18.1905 13.5397 -2.1304

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