GENERAL INFO

Title: 000150688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 5 O 1
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: -1164.96014688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1795 5.6244 -0.2093 9.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2040 -165.0973 -162.7377 49.3845 1.3918 -5.0686

JOB |

Energies

Energy Value Units
SCF Done: -1164.96008825 Eh
Zero-point correction 0.464206 Eh
Thermal correction to Energy 0.492967 Eh
Thermal correction to Enthalpy 0.493912 Eh
Thermal correction to Gibbs Free Energy 0.401277 Eh
Sum of electronic and zero-point Energies -1164.495882 Eh
Sum of electronic and thermal Energies -1164.467121 Eh
Sum of electronic and thermal Enthalpies -1164.466177 Eh
Sum of electronic and thermal Free Energies -1164.558811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2281 -5.4156 1.2788 9.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2834 -161.3997 -165.4455 47.8166 -14.9696 4.6856

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