GENERAL INFO

Title: 000149712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 12 O 3
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: -1504.98536456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9642 -2.2822 0.0822 6.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3763 -154.7863 -183.7453 -58.7074 -2.9641 -6.1530

JOB |

Energies

Energy Value Units
SCF Done: -1504.98536344 Eh
Zero-point correction 0.430851 Eh
Thermal correction to Energy 0.461641 Eh
Thermal correction to Enthalpy 0.462585 Eh
Thermal correction to Gibbs Free Energy 0.364748 Eh
Sum of electronic and zero-point Energies -1504.554513 Eh
Sum of electronic and thermal Energies -1504.523723 Eh
Sum of electronic and thermal Enthalpies -1504.522779 Eh
Sum of electronic and thermal Free Energies -1504.620615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9198 2.3970 0.0621 6.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9403 -154.1081 -182.4067 58.3214 -4.8436 -5.4755

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