GENERAL INFO

Title: 000273622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O4
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: -1256.51942187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0749 1.9416 -0.9519 10.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8387 -169.2008 -159.4769 -5.9352 3.7573 3.0596

JOB |

Energies

Energy Value Units
SCF Done: -1256.51951671 Eh
Zero-point correction 0.404642 Eh
Thermal correction to Energy 0.431620 Eh
Thermal correction to Enthalpy 0.432564 Eh
Thermal correction to Gibbs Free Energy 0.345702 Eh
Sum of electronic and zero-point Energies -1256.114875 Eh
Sum of electronic and thermal Energies -1256.087897 Eh
Sum of electronic and thermal Enthalpies -1256.086953 Eh
Sum of electronic and thermal Free Energies -1256.173815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0455 -2.2879 -0.1110 10.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3216 -170.3089 -158.5422 -7.5024 -0.3273 -0.7007

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