GENERAL INFO

Title: 000225244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N8O4
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: -1475.58164411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7963 4.2767 -2.8484 5.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0083 -182.6026 -176.2837 -4.4685 0.9703 -1.8298

JOB |

Energies

Energy Value Units
SCF Done: -1475.58161957 Eh
Zero-point correction 0.432614 Eh
Thermal correction to Energy 0.463425 Eh
Thermal correction to Enthalpy 0.464370 Eh
Thermal correction to Gibbs Free Energy 0.367895 Eh
Sum of electronic and zero-point Energies -1475.149005 Eh
Sum of electronic and thermal Energies -1475.118194 Eh
Sum of electronic and thermal Enthalpies -1475.117250 Eh
Sum of electronic and thermal Free Energies -1475.213725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0554 -4.9609 0.5337 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3385 -180.2984 -179.0013 7.0820 -3.2065 -3.1900

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