GENERAL INFO

Title: 000215606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N5O5
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: -1387.18164093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9409 0.0886 1.0695 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5295 -165.3285 -166.3353 1.3953 1.0834 0.5419

JOB |

Energies

Energy Value Units
SCF Done: -1387.18157123 Eh
Zero-point correction 0.430565 Eh
Thermal correction to Energy 0.458904 Eh
Thermal correction to Enthalpy 0.459848 Eh
Thermal correction to Gibbs Free Energy 0.370423 Eh
Sum of electronic and zero-point Energies -1386.751006 Eh
Sum of electronic and thermal Energies -1386.722667 Eh
Sum of electronic and thermal Enthalpies -1386.721723 Eh
Sum of electronic and thermal Free Energies -1386.811148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0511 0.0309 -0.2023 5.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2800 -165.2851 -166.5848 -1.1041 -2.4490 -0.7217

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