GENERAL INFO

Title: 000030689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 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: -1257.89385793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9468 2.4709 0.7828 2.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3011 -167.6120 -158.5738 -26.8440 5.2408 0.6211

JOB |

Energies

Energy Value Units
SCF Done: -1257.89390793 Eh
Zero-point correction 0.432493 Eh
Thermal correction to Energy 0.458885 Eh
Thermal correction to Enthalpy 0.459829 Eh
Thermal correction to Gibbs Free Energy 0.374357 Eh
Sum of electronic and zero-point Energies -1257.461415 Eh
Sum of electronic and thermal Energies -1257.435023 Eh
Sum of electronic and thermal Enthalpies -1257.434079 Eh
Sum of electronic and thermal Free Energies -1257.519551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8814 -2.2780 1.2842 2.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5511 -169.7198 -159.0815 -26.7908 1.2011 1.3494

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