GENERAL INFO

Title: 000131196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 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: -1181.52042637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 -4.6652 -4.2240 6.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1611 -151.4149 -146.0432 31.5641 2.1727 11.3759

JOB |

Energies

Energy Value Units
SCF Done: -1181.52046934 Eh
Zero-point correction 0.405468 Eh
Thermal correction to Energy 0.431929 Eh
Thermal correction to Enthalpy 0.432874 Eh
Thermal correction to Gibbs Free Energy 0.344606 Eh
Sum of electronic and zero-point Energies -1181.115002 Eh
Sum of electronic and thermal Energies -1181.088540 Eh
Sum of electronic and thermal Enthalpies -1181.087596 Eh
Sum of electronic and thermal Free Energies -1181.175863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3733 6.2590 -0.6325 6.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7365 -137.6613 -160.2684 -23.3946 22.0800 0.9829

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